1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea

C26H34N4O3 — CID 22911238

IUPAC1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(CO)c1-c1ccccc1
InChIInChI=1S/C26H34N4O3/c1-3-4-8-15-27-26(32)29-24-20(2)11-9-14-23(24)33-17-10-16-30-19-28-22(18-31)25(30)21-12-6-5-7-13-21/h5-7,9,11-14,19,31H,3-4,8,10,15-18H2,1-2H3,(H2,27,29,32)
InChIKeyDOIXQXAUXLODIY-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.13
Rot. Bonds12

About 1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea

1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea (PubChem CID 22911238) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
PubChem CID22911238
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(CO)c1-c1ccccc1
InChIInChI=1S/C26H34N4O3/c1-3-4-8-15-27-26(32)29-24-20(2)11-9-14-23(24)33-17-10-16-30-19-28-22(18-31)25(30)21-12-6-5-7-13-21/h5-7,9,11-14,19,31H,3-4,8,10,15-18H2,1-2H3,(H2,27,29,32)
InChIKeyDOIXQXAUXLODIY-UHFFFAOYSA-N
XLogP5.13
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?
The IUPAC name of 1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea (CID 22911238) is 1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?
The canonical SMILES for 1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(CO)c1-c1ccccc1.
What is the InChIKey of 1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?
The InChIKey is DOIXQXAUXLODIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-3-4-8-15-27-26(32)29-24-20(2)11-9-14-23(24)33-17-10-16-30-19-28-22(18-31)25(30)21-12-6-5-7-13-21/h5-7,9,11-14,19,31H,3-4,8,10,15-18H2,1-2H3,(H2,27,29,32).
What are the key properties of 1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?
1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea has a molecular weight of 450.58 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea is sourced from PubChem (CID 22911238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).