N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine

C34H36N4O4 — CID 167466401

About N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine

N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine (PubChem CID 167466401) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine.

Molecular Properties

• Compound Name: N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine
• PubChem CID: 167466401
• Molecular Formula: C34H36N4O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.27
• IUPAC Name: N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine
• SMILES: COc1cccc(COCCOCc2cc(N(Cc3cccc(OC)c3)Cc3cccc(-n4ccnc4)c3)ccn2)c1
• InChI: InChI=1S/C34H36N4O4/c1-39-33-10-4-7-28(19-33)23-38(22-27-6-3-9-31(18-27)37-15-14-35-26-37)32-12-13-36-30(21-32)25-42-17-16-41-24-29-8-5-11-34(20-29)40-2/h3-15,18-21,26H,16-17,22-25H2,1-2H3
• InChIKey: AQSMQTUNGAMGMR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 70.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine?

The IUPAC name of N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine (CID 167466401) is N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine.

What is the SMILES notation for N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine?

The canonical SMILES for N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine is COc1cccc(COCCOCc2cc(N(Cc3cccc(OC)c3)Cc3cccc(-n4ccnc4)c3)ccn2)c1.

What is the InChIKey of N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine?

The InChIKey is AQSMQTUNGAMGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-39-33-10-4-7-28(19-33)23-38(22-27-6-3-9-31(18-27)37-15-14-35-26-37)32-12-13-36-30(21-32)25-42-17-16-41-24-29-8-5-11-34(20-29)40-2/h3-15,18-21,26H,16-17,22-25H2,1-2H3.

What are the key properties of N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine?

N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine has a molecular weight of 564.69 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine is sourced from PubChem (CID 167466401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).