N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide

C27H29ClN4O3 — CID 3204934

About N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide

N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3204934) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

• Compound Name: N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
• PubChem CID: 3204934
• Molecular Formula: C27H29ClN4O3
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.19
• IUPAC Name: N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
• SMILES: Cc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H29ClN4O3/c1-18(2)30-27(35)26(20-11-13-21(28)14-12-20)32(22-9-5-4-8-19(22)3)25(34)16-15-24(33)31-23-10-6-7-17-29-23/h4-14,17-18,26H,15-16H2,1-3H3,(H,30,35)(H,29,31,33)
• InChIKey: LRWQJBYHBOSDNX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?

The IUPAC name of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide (CID 3204934) is N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide.

What is the SMILES notation for N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?

The canonical SMILES for N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide is Cc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(Cl)cc1.

What is the InChIKey of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?

The InChIKey is LRWQJBYHBOSDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-18(2)30-27(35)26(20-11-13-21(28)14-12-20)32(22-9-5-4-8-19(22)3)25(34)16-15-24(33)31-23-10-6-7-17-29-23/h4-14,17-18,26H,15-16H2,1-3H3,(H,30,35)(H,29,31,33).

What are the key properties of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?

N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 493.01 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).