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

C26H34N4O3 — CID 10003911

IUPAC1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea
SMILESCc1cccc(OCCCn2cnc(-c3ccccc3)c2CO)c1NC(=O)NCCC(C)C
InChIInChI=1S/C26H34N4O3/c1-19(2)13-14-27-26(32)29-24-20(3)9-7-12-23(24)33-16-8-15-30-18-28-25(22(30)17-31)21-10-5-4-6-11-21/h4-7,9-12,18-19,31H,8,13-17H2,1-3H3,(H2,27,29,32)
InChIKeyCWFFAKZHJQCEGB-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.99
Rot. Bonds11

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

1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea (PubChem CID 10003911) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea
PubChem CID10003911
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea
SMILESCc1cccc(OCCCn2cnc(-c3ccccc3)c2CO)c1NC(=O)NCCC(C)C
InChIInChI=1S/C26H34N4O3/c1-19(2)13-14-27-26(32)29-24-20(3)9-7-12-23(24)33-16-8-15-30-18-28-25(22(30)17-31)21-10-5-4-6-11-21/h4-7,9-12,18-19,31H,8,13-17H2,1-3H3,(H2,27,29,32)
InChIKeyCWFFAKZHJQCEGB-UHFFFAOYSA-N
XLogP4.99
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.99
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-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea (CID 10003911) is 1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea is Cc1cccc(OCCCn2cnc(-c3ccccc3)c2CO)c1NC(=O)NCCC(C)C.
What is the InChIKey of 1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea?
The InChIKey is CWFFAKZHJQCEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-19(2)13-14-27-26(32)29-24-20(3)9-7-12-23(24)33-16-8-15-30-18-28-25(22(30)17-31)21-10-5-4-6-11-21/h4-7,9-12,18-19,31H,8,13-17H2,1-3H3,(H2,27,29,32).
What are the key properties of 1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea?
1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea has a molecular weight of 450.58 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[5-(hydroxymethyl)-4-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 10003911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).