N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide

C28H38N4O2 — CID 16984403

About N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide

N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide (PubChem CID 16984403) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
• PubChem CID: 16984403
• Molecular Formula: C28H38N4O2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.30
• IUPAC Name: N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
• SMILES: CCC(C)N(C(=O)Cn1c(CCCNC(=O)c2ccc(C)cc2)nc2ccccc21)C(C)CC
• InChI: InChI=1S/C28H38N4O2/c1-6-21(4)32(22(5)7-2)27(33)19-31-25-12-9-8-11-24(25)30-26(31)13-10-18-29-28(34)23-16-14-20(3)15-17-23/h8-9,11-12,14-17,21-22H,6-7,10,13,18-19H2,1-5H3,(H,29,34)
• InChIKey: POUZHPLTRRUPIG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	5.13
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-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide?

The IUPAC name of N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide (CID 16984403) is N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide.

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

The canonical SMILES for N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide is CCC(C)N(C(=O)Cn1c(CCCNC(=O)c2ccc(C)cc2)nc2ccccc21)C(C)CC.

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

The InChIKey is POUZHPLTRRUPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-6-21(4)32(22(5)7-2)27(33)19-31-25-12-9-8-11-24(25)30-26(31)13-10-18-29-28(34)23-16-14-20(3)15-17-23/h8-9,11-12,14-17,21-22H,6-7,10,13,18-19H2,1-5H3,(H,29,34).

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

N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide has a molecular weight of 462.64 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide is sourced from PubChem (CID 16984403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).