(Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

C31H34N4O2 — CID 16986216

About (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

(Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 16986216) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
• PubChem CID: 16986216
• Molecular Formula: C31H34N4O2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.27
• IUPAC Name: (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
• SMILES: CC(C)N(Cc1ccccc1)C(=O)Cn1c(CCCNC(=O)/C=C\c2ccccc2)nc2ccccc21
• InChI: InChI=1S/C31H34N4O2/c1-24(2)34(22-26-14-7-4-8-15-26)31(37)23-35-28-17-10-9-16-27(28)33-29(35)18-11-21-32-30(36)20-19-25-12-5-3-6-13-25/h3-10,12-17,19-20,24H,11,18,21-23H2,1-2H3,(H,32,36)/b20-19-
• InChIKey: RTEWHLJHEWVZJR-VXPUYCOJSA-N
• XLogP: 5.24
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.24
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 (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (CID 16986216) is (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?

The canonical SMILES for (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is CC(C)N(Cc1ccccc1)C(=O)Cn1c(CCCNC(=O)/C=C\c2ccccc2)nc2ccccc21.

What is the InChIKey of (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?

The InChIKey is RTEWHLJHEWVZJR-VXPUYCOJSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-24(2)34(22-26-14-7-4-8-15-26)31(37)23-35-28-17-10-9-16-27(28)33-29(35)18-11-21-32-30(36)20-19-25-12-5-3-6-13-25/h3-10,12-17,19-20,24H,11,18,21-23H2,1-2H3,(H,32,36)/b20-19-.

What are the key properties of (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?

(Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 494.64 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16986216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).