4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide

C28H39N3O2 — CID 4042196

About 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide

4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 4042196) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4042196
• Molecular Formula: C28H39N3O2
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.30
• IUPAC Name: 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: CCCCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)C2CCCCC2)cc1
• InChI: InChI=1S/C28H39N3O2/c1-3-4-9-22-13-15-23(16-14-22)28(33)31(24-10-6-5-7-11-24)21-27(32)30(25-17-18-25)20-26-12-8-19-29(26)2/h8,12-16,19,24-25H,3-7,9-11,17-18,20-21H2,1-2H3
• InChIKey: SHFNNLTXYRKLHK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 4042196) is 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide is CCCCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)C2CCCCC2)cc1.

What is the InChIKey of 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The InChIKey is SHFNNLTXYRKLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-3-4-9-22-13-15-23(16-14-22)28(33)31(24-10-6-5-7-11-24)21-27(32)30(25-17-18-25)20-26-12-8-19-29(26)2/h8,12-16,19,24-25H,3-7,9-11,17-18,20-21H2,1-2H3.

What are the key properties of 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide?

4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 449.64 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4042196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).