N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide

C30H38N4O2 — CID 16992324

About N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide

N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide (PubChem CID 16992324) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• PubChem CID: 16992324
• Molecular Formula: C30H38N4O2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.30
• IUPAC Name: N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCCCc1nc2ccccc2n1CC(=O)N(Cc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C30H38N4O2/c1-2-29(35)31-21-13-5-10-20-28-32-26-18-11-12-19-27(26)34(28)23-30(36)33(25-16-8-4-9-17-25)22-24-14-6-3-7-15-24/h2-3,6-7,11-12,14-15,18-19,25H,1,4-5,8-10,13,16-17,20-23H2,(H,31,35)
• InChIKey: PWXLYDZPBAJMPM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The IUPAC name of N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide (CID 16992324) is N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

What is the SMILES notation for N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The canonical SMILES for N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide is C=CC(=O)NCCCCCc1nc2ccccc2n1CC(=O)N(Cc1ccccc1)C1CCCCC1.

What is the InChIKey of N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The InChIKey is PWXLYDZPBAJMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-2-29(35)31-21-13-5-10-20-28-32-26-18-11-12-19-27(26)34(28)23-30(36)33(25-16-8-4-9-17-25)22-24-14-6-3-7-15-24/h2-3,6-7,11-12,14-15,18-19,25H,1,4-5,8-10,13,16-17,20-23H2,(H,31,35).

What are the key properties of N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide has a molecular weight of 486.66 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 16992324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).