1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea

C25H31ClN4O2 — CID 10366727

About 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea

1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea (PubChem CID 10366727) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea.

Molecular Properties

• Compound Name: 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
• PubChem CID: 10366727
• Molecular Formula: C25H31ClN4O2
• Molecular Weight: 455.00 g/mol
• Exact Mass: 454.21
• IUPAC Name: 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
• SMILES: CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C25H31ClN4O2/c1-3-4-5-14-27-25(31)29-24-19(2)8-6-9-23(24)32-16-7-15-30-17-22(28-18-30)20-10-12-21(26)13-11-20/h6,8-13,17-18H,3-5,7,14-16H2,1-2H3,(H2,27,29,31)
• InChIKey: LPAXFGMZPKBLRP-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.00
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?

The IUPAC name of 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea (CID 10366727) is 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea.

What is the SMILES notation for 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?

The canonical SMILES for 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc(Cl)cc2)c1.

What is the InChIKey of 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?

The InChIKey is LPAXFGMZPKBLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c1-3-4-5-14-27-25(31)29-24-19(2)8-6-9-23(24)32-16-7-15-30-17-22(28-18-30)20-10-12-21(26)13-11-20/h6,8-13,17-18H,3-5,7,14-16H2,1-2H3,(H2,27,29,31).

What are the key properties of 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?

1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea has a molecular weight of 455.00 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-(4-chlorophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea is sourced from PubChem (CID 10366727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).