1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea

C25H32N4O3 — CID 10026045

IUPAC1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(O)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C25H32N4O3/c1-3-4-8-15-26-25(31)28-24-21(30)13-9-14-22(24)32-17-10-16-29-18-27-23(19(29)2)20-11-6-5-7-12-20/h5-7,9,11-14,18,30H,3-4,8,10,15-17H2,1-2H3,(H2,26,28,31)
InChIKeySQCKDWZAWDDFCX-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.34
Rot. Bonds11

About 1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea

1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (PubChem CID 10026045) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
PubChem CID10026045
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(O)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C25H32N4O3/c1-3-4-8-15-26-25(31)28-24-21(30)13-9-14-22(24)32-17-10-16-29-18-27-23(19(29)2)20-11-6-5-7-12-20/h5-7,9,11-14,18,30H,3-4,8,10,15-17H2,1-2H3,(H2,26,28,31)
InChIKeySQCKDWZAWDDFCX-UHFFFAOYSA-N
XLogP5.34
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (CID 10026045) is 1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(O)cccc1OCCCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The InChIKey is SQCKDWZAWDDFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-3-4-8-15-26-25(31)28-24-21(30)13-9-14-22(24)32-17-10-16-29-18-27-23(19(29)2)20-11-6-5-7-12-20/h5-7,9,11-14,18,30H,3-4,8,10,15-17H2,1-2H3,(H2,26,28,31).
What are the key properties of 1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea has a molecular weight of 436.56 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10026045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).