2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

C27H31ClN4O3 — CID 11956850

About 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 11956850) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 11956850
• Molecular Formula: C27H31ClN4O3
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.21
• IUPAC Name: 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)NCCOc1ccccc1)CCCC2
• InChI: InChI=1S/C27H31ClN4O3/c1-2-3-16-32(27(34)20-10-9-11-21(28)19-20)25-24(31-17-8-7-14-23(31)30-25)26(33)29-15-18-35-22-12-5-4-6-13-22/h4-6,9-13,19H,2-3,7-8,14-18H2,1H3,(H,29,33)
• InChIKey: AUJCQVJQIWJUAG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide (CID 11956850) is 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide is CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)NCCOc1ccccc1)CCCC2.

What is the InChIKey of 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is AUJCQVJQIWJUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-2-3-16-32(27(34)20-10-9-11-21(28)19-20)25-24(31-17-8-7-14-23(31)30-25)26(33)29-15-18-35-22-12-5-4-6-13-22/h4-6,9-13,19H,2-3,7-8,14-18H2,1H3,(H,29,33).

What are the key properties of 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?

2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 495.02 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-(3-chlorobenzoyl)amino]-N-(2-phenoxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 11956850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).