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

C25H32N4O2 — CID 22911248

IUPAC1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCCCCN(C)C(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1
InChIInChI=1S/C25H32N4O2/c1-4-5-15-28(3)25(30)27-24-20(2)11-9-14-23(24)31-17-10-16-29-18-22(26-19-29)21-12-7-6-8-13-21/h6-9,11-14,18-19H,4-5,10,15-17H2,1-3H3,(H,27,30)
InChIKeyCJKAHUGNMBMDHB-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.59
Rot. Bonds10

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

1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (PubChem CID 22911248) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.

Molecular Properties

Compound Name1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
PubChem CID22911248
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCCCCN(C)C(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1
InChIInChI=1S/C25H32N4O2/c1-4-5-15-28(3)25(30)27-24-20(2)11-9-14-23(24)31-17-10-16-29-18-22(26-19-29)21-12-7-6-8-13-21/h6-9,11-14,18-19H,4-5,10,15-17H2,1-3H3,(H,27,30)
InChIKeyCJKAHUGNMBMDHB-UHFFFAOYSA-N
XLogP5.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
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-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The IUPAC name of 1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (CID 22911248) is 1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.
What is the SMILES notation for 1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The canonical SMILES for 1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is CCCCN(C)C(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1.
What is the InChIKey of 1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The InChIKey is CJKAHUGNMBMDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-4-5-15-28(3)25(30)27-24-20(2)11-9-14-23(24)31-17-10-16-29-18-22(26-19-29)21-12-7-6-8-13-21/h6-9,11-14,18-19H,4-5,10,15-17H2,1-3H3,(H,27,30).
What are the key properties of 1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea has a molecular weight of 420.56 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is sourced from PubChem (CID 22911248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).