4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

C25H25ClN2O4 — CID 4883303

IUPAC4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H25ClN2O4/c1-31-22-13-8-18(15-23(22)32-2)16-27-25(30)21(14-17-6-4-3-5-7-17)28-24(29)19-9-11-20(26)12-10-19/h3-13,15,21H,14,16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyGGAFPUYISWWTIQ-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.01
Rot. Bonds9

About 4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 4883303) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID4883303
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H25ClN2O4/c1-31-22-13-8-18(15-23(22)32-2)16-27-25(30)21(14-17-6-4-3-5-7-17)28-24(29)19-9-11-20(26)12-10-19/h3-13,15,21H,14,16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyGGAFPUYISWWTIQ-UHFFFAOYSA-N
XLogP4.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[1-oxo-3-phenyl-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-yl]benzamide
CID 46520850
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462
4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24539398
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 28543096
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
4-chloro-N-[1-[3-(difluoromethoxy)-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55533344
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
4-chloro-N-[1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]benzamide
CID 4882562

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 4883303) is 4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is COc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is GGAFPUYISWWTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-31-22-13-8-18(15-23(22)32-2)16-27-25(30)21(14-17-6-4-3-5-7-17)28-24(29)19-9-11-20(26)12-10-19/h3-13,15,21H,14,16H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 452.94 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 4883303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).