N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide

C29H39ClN4O2 — CID 16990536

About N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide

N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide (PubChem CID 16990536) has the molecular formula C29H39ClN4O2 and a molecular weight of 511.11 g/mol. Its IUPAC name is N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide
• PubChem CID: 16990536
• Molecular Formula: C29H39ClN4O2
• Molecular Weight: 511.11 g/mol
• Exact Mass: 510.28
• IUPAC Name: N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide
• SMILES: CC(C)CN(CC(C)C)C(=O)Cn1c(CCCCCNC(=O)c2cccc(Cl)c2)nc2ccccc21
• InChI: InChI=1S/C29H39ClN4O2/c1-21(2)18-33(19-22(3)4)28(35)20-34-26-14-8-7-13-25(26)32-27(34)15-6-5-9-16-31-29(36)23-11-10-12-24(30)17-23/h7-8,10-14,17,21-22H,5-6,9,15-16,18-20H2,1-4H3,(H,31,36)
• InChIKey: UTILNAQJJICQQH-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.11
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide?

The IUPAC name of N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide (CID 16990536) is N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide.

What is the SMILES notation for N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide?

The canonical SMILES for N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide is CC(C)CN(CC(C)C)C(=O)Cn1c(CCCCCNC(=O)c2cccc(Cl)c2)nc2ccccc21.

What is the InChIKey of N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide?

The InChIKey is UTILNAQJJICQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O2/c1-21(2)18-33(19-22(3)4)28(35)20-34-26-14-8-7-13-25(26)32-27(34)15-6-5-9-16-31-29(36)23-11-10-12-24(30)17-23/h7-8,10-14,17,21-22H,5-6,9,15-16,18-20H2,1-4H3,(H,31,36).

What are the key properties of N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide?

N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide has a molecular weight of 511.11 g/mol, XLogP of 5.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide is sourced from PubChem (CID 16990536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).