2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C26H31Cl3N2O2 — CID 132620630

IUPAC2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C26H31Cl3N2O2/c1-2-24(26(33)30-20-9-4-3-5-10-20)31(17-18-12-14-22(28)23(29)16-18)25(32)15-13-19-8-6-7-11-21(19)27/h6-8,11-12,14,16,20,24H,2-5,9-10,13,15,17H2,1H3,(H,30,33)
InChIKeyOROPBVZHGSHMNN-UHFFFAOYSA-N
MW509.91 g/mol
LogP6.84
Rot. Bonds9

About 2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132620630) has the molecular formula C26H31Cl3N2O2 and a molecular weight of 509.91 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132620630
Molecular FormulaC26H31Cl3N2O2
Molecular Weight509.91 g/mol
Exact Mass508.15
IUPAC Name2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C26H31Cl3N2O2/c1-2-24(26(33)30-20-9-4-3-5-10-20)31(17-18-12-14-22(28)23(29)16-18)25(32)15-13-19-8-6-7-11-21(19)27/h6-8,11-12,14,16,20,24H,2-5,9-10,13,15,17H2,1H3,(H,30,33)
InChIKeyOROPBVZHGSHMNN-UHFFFAOYSA-N
XLogP6.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.91
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 132616113
(2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100655675
2-[butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132763541
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
CID 132621715
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100581753
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]butanamide
CID 132616670
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132618806
2-[3-(2-chlorophenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132618808
(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580711
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
CID 100580299
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100650143
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100582174

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132620630) is 2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is OROPBVZHGSHMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl3N2O2/c1-2-24(26(33)30-20-9-4-3-5-10-20)31(17-18-12-14-22(28)23(29)16-18)25(32)15-13-19-8-6-7-11-21(19)27/h6-8,11-12,14,16,20,24H,2-5,9-10,13,15,17H2,1H3,(H,30,33).
What are the key properties of 2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 509.91 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132620630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).