4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide

C25H25Cl2N3O3 — CID 27222135

IUPAC4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C25H25Cl2N3O3/c1-16(30(2)15-18-7-6-8-20(26)23(18)27)24(31)28-19-13-11-17(12-14-19)25(32)29-21-9-4-5-10-22(21)33-3/h4-14,16H,15H2,1-3H3,(H,28,31)(H,29,32)/t16-/m0/s1
InChIKeyWBZYUYCXBNIYFA-INIZCTEOSA-N
MW486.40 g/mol
LogP5.71
Rot. Bonds8

About 4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide

4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide (PubChem CID 27222135) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide
PubChem CID27222135
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC Name4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C25H25Cl2N3O3/c1-16(30(2)15-18-7-6-8-20(26)23(18)27)24(31)28-19-13-11-17(12-14-19)25(32)29-21-9-4-5-10-22(21)33-3/h4-14,16H,15H2,1-3H3,(H,28,31)(H,29,32)/t16-/m0/s1
InChIKeyWBZYUYCXBNIYFA-INIZCTEOSA-N
XLogP5.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-Dichlorophenyl)-2-(2-methoxyanilino)acetamide
CID 462770
(2S)-3-(3-chlorophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648318
(2S)-3-(2-chlorophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648319
N-{4-[4-(2-Methoxy-phenyl)-piperazine-1-carbonyl]-phenyl}-acetamide
CID 654481
4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 2741842
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 44532429
3-Chloro-2'-methoxybenzanilide
CID 722377
4-[[2-[(2-fluorophenyl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2468597
N-(5-chloro-2-methoxyphenyl)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanamide
CID 3382761
N-(4-acetylphenyl)-2-(2-methoxyanilino)propanamide
CID 4193540
Sdccgsbi-0661662.P001
CID 4882068
2-chloro-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 8032348

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide (CID 27222135) is 4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is WBZYUYCXBNIYFA-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-16(30(2)15-18-7-6-8-20(26)23(18)27)24(31)28-19-13-11-17(12-14-19)25(32)29-21-9-4-5-10-22(21)33-3/h4-14,16H,15H2,1-3H3,(H,28,31)(H,29,32)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide?
4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 486.40 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 27222135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).