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

C26H34N4O2 — CID 10478070

IUPAC1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1NC(=O)NCCC(C)C
InChIInChI=1S/C26H34N4O2/c1-19(2)14-15-27-26(31)29-24-20(3)10-8-13-23(24)32-17-9-16-30-18-28-25(21(30)4)22-11-6-5-7-12-22/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H2,27,29,31)
InChIKeyFJKZJUQWARPOKU-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.80
Rot. Bonds10

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

1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea (PubChem CID 10478070) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea
PubChem CID10478070
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1NC(=O)NCCC(C)C
InChIInChI=1S/C26H34N4O2/c1-19(2)14-15-27-26(31)29-24-20(3)10-8-13-23(24)32-17-9-16-30-18-28-25(21(30)4)22-11-6-5-7-12-22/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H2,27,29,31)
InChIKeyFJKZJUQWARPOKU-UHFFFAOYSA-N
XLogP5.80
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.80
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-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The IUPAC name of 1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea (CID 10478070) is 1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The canonical SMILES for 1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea is Cc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1NC(=O)NCCC(C)C.
What is the InChIKey of 1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The InChIKey is FJKZJUQWARPOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-19(2)14-15-27-26(31)29-24-20(3)10-8-13-23(24)32-17-9-16-30-18-28-25(21(30)4)22-11-6-5-7-12-22/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H2,27,29,31).
What are the key properties of 1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea?
1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea has a molecular weight of 434.58 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea is sourced from PubChem (CID 10478070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).