1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea

C31H38N6O3 — CID 166636027

About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166636027) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea
• PubChem CID: 166636027
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea
• SMILES: COc1cc(N(Cc2ccccc2)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
• InChI: InChI=1S/C31H38N6O3/c1-24-21-33-23-36(24)17-8-15-35-31(38)37(22-26-10-4-3-5-11-26)27-12-13-28(29(20-27)39-2)40-18-7-6-9-25-14-16-34-30(32)19-25/h3-5,10-14,16,19-21,23H,6-9,15,17-18,22H2,1-2H3,(H2,32,34)(H,35,38)
• InChIKey: CNECXTQFTCGMIA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?

The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166636027) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea.

What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?

The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(N(Cc2ccccc2)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1.

What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?

The InChIKey is CNECXTQFTCGMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-24-21-33-23-36(24)17-8-15-35-31(38)37(22-26-10-4-3-5-11-26)27-12-13-28(29(20-27)39-2)40-18-7-6-9-25-14-16-34-30(32)19-25/h3-5,10-14,16,19-21,23H,6-9,15,17-18,22H2,1-2H3,(H2,32,34)(H,35,38).

What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 542.68 g/mol, XLogP of 5.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166636027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).