415

1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea

Created:	2011-10-10
Last modified:	2012-09-28

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2 entries where 415 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	12

2D diagram of 415

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Chemical Component Summary
Name	1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea
Systematic Name (OpenEye OEToolkits)	1-[3-[(3-chloranyl-5-methoxy-phenyl)methylamino]propyl]-3-phenyl-urea
Formula	C₁₈ H₂₂ Cl N₃ O₂
Molecular Weight	347.839
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(OC)c1)CNCCCNC(=O)Nc2ccccc2
SMILES	CACTVS	3.370	COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
SMILES	OpenEye OEToolkits	1.7.2	COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccccc2
Canonical SMILES	CACTVS	3.370	COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
Canonical SMILES	OpenEye OEToolkits	1.7.2	COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccccc2
InChI	InChI	1.03	InChI=1S/C18H22ClN3O2/c1-24-17-11-14(10-15(19)12-17)13-20-8-5-9-21-18(23)22-16-6-3-2-4-7-16/h2-4,6-7,10-12,20H,5,8-9,13H2,1H3,(H2,21,22,23)
InChIKey	InChI	1.03	UCQXABGZXQUVHG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	60195001
ChEMBL	CHEMBL2159513

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