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

C24H30N4O2 — CID 10024321

IUPAC1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1
InChIInChI=1S/C24H30N4O2/c1-3-4-14-25-24(29)27-23-19(2)10-8-13-22(23)30-16-9-15-28-17-21(26-18-28)20-11-6-5-7-12-20/h5-8,10-13,17-18H,3-4,9,14-16H2,1-2H3,(H2,25,27,29)
InChIKeyBSQMFLJOWJNZKQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.25
Rot. Bonds10

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

1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (PubChem CID 10024321) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
PubChem CID10024321
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1
InChIInChI=1S/C24H30N4O2/c1-3-4-14-25-24(29)27-23-19(2)10-8-13-22(23)30-16-9-15-28-17-21(26-18-28)20-11-6-5-7-12-20/h5-8,10-13,17-18H,3-4,9,14-16H2,1-2H3,(H2,25,27,29)
InChIKeyBSQMFLJOWJNZKQ-UHFFFAOYSA-N
XLogP5.25
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.25
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-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The IUPAC name of 1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (CID 10024321) is 1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The canonical SMILES for 1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1.
What is the InChIKey of 1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The InChIKey is BSQMFLJOWJNZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-4-14-25-24(29)27-23-19(2)10-8-13-22(23)30-16-9-15-28-17-21(26-18-28)20-11-6-5-7-12-20/h5-8,10-13,17-18H,3-4,9,14-16H2,1-2H3,(H2,25,27,29).
What are the key properties of 1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea has a molecular weight of 406.53 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is sourced from PubChem (CID 10024321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).