N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide

C29H38Cl2N2O2 — CID 132621715

About N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide

N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide (PubChem CID 132621715) has the molecular formula C29H38Cl2N2O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
• PubChem CID: 132621715
• Molecular Formula: C29H38Cl2N2O2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H38Cl2N2O2/c1-4-27(29(35)32-24-8-6-5-7-9-24)33(19-22-12-16-25(30)26(31)18-22)28(34)17-13-21-10-14-23(15-11-21)20(2)3/h10-12,14-16,18,20,24,27H,4-9,13,17,19H2,1-3H3,(H,32,35)
• InChIKey: QIQPQTXRGIXYBG-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide?

The IUPAC name of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide (CID 132621715) is N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide.

What is the SMILES notation for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide?

The canonical SMILES for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1.

What is the InChIKey of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide?

The InChIKey is QIQPQTXRGIXYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N2O2/c1-4-27(29(35)32-24-8-6-5-7-9-24)33(19-22-12-16-25(30)26(31)18-22)28(34)17-13-21-10-14-23(15-11-21)20(2)3/h10-12,14-16,18,20,24,27H,4-9,13,17,19H2,1-3H3,(H,32,35).

What are the key properties of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide?

N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide has a molecular weight of 517.54 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 132621715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).