3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide

C29H39N3O4 — CID 92771062

About 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide

3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide (PubChem CID 92771062) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide
• PubChem CID: 92771062
• Molecular Formula: C29H39N3O4
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.29
• IUPAC Name: 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide
• SMILES: CCCC[C@H](CC)COCCCNC(=O)c1cncn1-c1cccc(-c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H39N3O4/c1-5-7-10-22(6-2)20-36-16-9-15-31-29(33)26-19-30-21-32(26)25-12-8-11-23(17-25)24-13-14-27(34-3)28(18-24)35-4/h8,11-14,17-19,21-22H,5-7,9-10,15-16,20H2,1-4H3,(H,31,33)/t22-/m0/s1
• InChIKey: OKKBYOQYPJERPR-QFIPXVFZSA-N
• XLogP: 5.91
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.91
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 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide?

The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide (CID 92771062) is 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide.

What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide?

The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide is CCCC[C@H](CC)COCCCNC(=O)c1cncn1-c1cccc(-c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide?

The InChIKey is OKKBYOQYPJERPR-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-5-7-10-22(6-2)20-36-16-9-15-31-29(33)26-19-30-21-32(26)25-12-8-11-23(17-25)24-13-14-27(34-3)28(18-24)35-4/h8,11-14,17-19,21-22H,5-7,9-10,15-16,20H2,1-4H3,(H,31,33)/t22-/m0/s1.

What are the key properties of 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide?

3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 5.91, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,4-dimethoxyphenyl)phenyl]-N-[3-[(2S)-2-ethylhexoxy]propyl]imidazole-4-carboxamide is sourced from PubChem (CID 92771062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).