N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide

C31H34Cl2N2O3 — CID 133253732

IUPACN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C31H34Cl2N2O3/c1-38-27-16-12-23(13-17-27)19-30(36)35(21-24-14-15-25(32)20-28(24)33)29(18-22-8-4-2-5-9-22)31(37)34-26-10-6-3-7-11-26/h2,4-5,8-9,12-17,20,26,29H,3,6-7,10-11,18-19,21H2,1H3,(H,34,37)
InChIKeyAHTKDZIGRHYNFV-UHFFFAOYSA-N
MW553.53 g/mol
LogP6.63
Rot. Bonds10

About N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133253732) has the molecular formula C31H34Cl2N2O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID133253732
Molecular FormulaC31H34Cl2N2O3
Molecular Weight553.53 g/mol
Exact Mass552.19
IUPAC NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C31H34Cl2N2O3/c1-38-27-16-12-23(13-17-27)19-30(36)35(21-24-14-15-25(32)20-28(24)33)29(18-22-8-4-2-5-9-22)31(37)34-26-10-6-3-7-11-26/h2,4-5,8-9,12-17,20,26,29H,3,6-7,10-11,18-19,21H2,1H3,(H,34,37)
InChIKeyAHTKDZIGRHYNFV-UHFFFAOYSA-N
XLogP6.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247773
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100647701
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100649113
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132619218
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132612519
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100647062
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100533245
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-3-phenylpropanamide
CID 100647407
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100533487
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100647031
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251165
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253709

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide (CID 133253732) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide is COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is AHTKDZIGRHYNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O3/c1-38-27-16-12-23(13-17-27)19-30(36)35(21-24-14-15-25(32)20-28(24)33)29(18-22-8-4-2-5-9-22)31(37)34-26-10-6-3-7-11-26/h2,4-5,8-9,12-17,20,26,29H,3,6-7,10-11,18-19,21H2,1H3,(H,34,37).
What are the key properties of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 553.53 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133253732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).