2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C30H31BrCl2N2O2 — CID 133253125

About 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253125) has the molecular formula C30H31BrCl2N2O2 and a molecular weight of 602.40 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 133253125
• Molecular Formula: C30H31BrCl2N2O2
• Molecular Weight: 602.40 g/mol
• Exact Mass: 600.09
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C30H31BrCl2N2O2/c31-23-12-7-11-22(17-23)20-35(29(36)19-25-26(32)15-8-16-27(25)33)28(18-21-9-3-1-4-10-21)30(37)34-24-13-5-2-6-14-24/h1,3-4,7-12,15-17,24,28H,2,5-6,13-14,18-20H2,(H,34,37)
• InChIKey: KQBITXZMPAKBPO-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.40
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253125) is 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is KQBITXZMPAKBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrCl2N2O2/c31-23-12-7-11-22(17-23)20-35(29(36)19-25-26(32)15-8-16-27(25)33)28(18-21-9-3-1-4-10-21)30(37)34-24-13-5-2-6-14-24/h1,3-4,7-12,15-17,24,28H,2,5-6,13-14,18-20H2,(H,34,37).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 602.40 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).