(Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

C29H31N3O2 — CID 16970339

About (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

(Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 16970339) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
• PubChem CID: 16970339
• Molecular Formula: C29H31N3O2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
• SMILES: Cc1cccc(OCCCn2c(C(C)NC(=O)/C=C\c3ccccc3)nc3ccccc32)c1C
• InChI: InChI=1S/C29H31N3O2/c1-21-11-9-16-27(22(21)2)34-20-10-19-32-26-15-8-7-14-25(26)31-29(32)23(3)30-28(33)18-17-24-12-5-4-6-13-24/h4-9,11-18,23H,10,19-20H2,1-3H3,(H,30,33)/b18-17-
• InChIKey: CGPSDZASNZTGMG-ZCXUNETKSA-N
• XLogP: 6.01
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	6.01
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-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (CID 16970339) is (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The canonical SMILES for (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is Cc1cccc(OCCCn2c(C(C)NC(=O)/C=C\c3ccccc3)nc3ccccc32)c1C.

What is the InChIKey of (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The InChIKey is CGPSDZASNZTGMG-ZCXUNETKSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-21-11-9-16-27(22(21)2)34-20-10-19-32-26-15-8-7-14-25(26)31-29(32)23(3)30-28(33)18-17-24-12-5-4-6-13-24/h4-9,11-18,23H,10,19-20H2,1-3H3,(H,30,33)/b18-17-.

What are the key properties of (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

(Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 453.59 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).