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

C31H36Cl2N2O2 — CID 133150669

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

2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133150669) has the molecular formula C31H36Cl2N2O2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133150669
• Molecular Formula: C31H36Cl2N2O2
• Molecular Weight: 539.55 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C31H36Cl2N2O2/c1-21(2)25-13-10-23(11-14-25)12-17-30(36)35(20-26-15-16-27(32)19-28(26)33)29(31(37)34-22(3)4)18-24-8-6-5-7-9-24/h5-11,13-16,19,21-22,29H,12,17-18,20H2,1-4H3,(H,34,37)
• InChIKey: NAVAVRUUGAGCIW-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133150669) is 2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1.

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

The InChIKey is NAVAVRUUGAGCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O2/c1-21(2)25-13-10-23(11-14-25)12-17-30(36)35(20-26-15-16-27(32)19-28(26)33)29(31(37)34-22(3)4)18-24-8-6-5-7-9-24/h5-11,13-16,19,21-22,29H,12,17-18,20H2,1-4H3,(H,34,37).

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

2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 539.55 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133150669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).