1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea

C25H32N4O2 — CID 10454827

IUPAC1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccccc1OCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C25H32N4O2/c1-3-4-10-16-26-25(30)28-22-14-8-9-15-23(22)31-18-11-17-29-19-27-24(20(29)2)21-12-6-5-7-13-21/h5-9,12-15,19H,3-4,10-11,16-18H2,1-2H3,(H2,26,28,30)
InChIKeyXBZWKYMYNJFNQK-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.64
Rot. Bonds11

About 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea

1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (PubChem CID 10454827) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
PubChem CID10454827
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccccc1OCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C25H32N4O2/c1-3-4-10-16-26-25(30)28-22-14-8-9-15-23(22)31-18-11-17-29-19-27-24(20(29)2)21-12-6-5-7-13-21/h5-9,12-15,19H,3-4,10-11,16-18H2,1-2H3,(H2,26,28,30)
InChIKeyXBZWKYMYNJFNQK-UHFFFAOYSA-N
XLogP5.64
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (CID 10454827) is 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1ccccc1OCCCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The InChIKey is XBZWKYMYNJFNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-3-4-10-16-26-25(30)28-22-14-8-9-15-23(22)31-18-11-17-29-19-27-24(20(29)2)21-12-6-5-7-13-21/h5-9,12-15,19H,3-4,10-11,16-18H2,1-2H3,(H2,26,28,30).
What are the key properties of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea has a molecular weight of 420.56 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10454827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).