N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide

C27H36N4O4 — CID 16983903

About N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide

N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (PubChem CID 16983903) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
• PubChem CID: 16983903
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCc2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)cc1OC
• InChI: InChI=1S/C27H36N4O4/c1-18(2)31(19(3)4)26(32)17-30-22-11-8-7-10-21(22)29-25(30)12-9-15-28-27(33)20-13-14-23(34-5)24(16-20)35-6/h7-8,10-11,13-14,16,18-19H,9,12,15,17H2,1-6H3,(H,28,33)
• InChIKey: DGZFIMQLSANEPN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (CID 16983903) is N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCc2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)cc1OC.

What is the InChIKey of N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

The InChIKey is DGZFIMQLSANEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-18(2)31(19(3)4)26(32)17-30-22-11-8-7-10-21(22)29-25(30)12-9-15-28-27(33)20-13-14-23(34-5)24(16-20)35-6/h7-8,10-11,13-14,16,18-19H,9,12,15,17H2,1-6H3,(H,28,33).

What are the key properties of N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide has a molecular weight of 480.61 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16983903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).