1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea

C13H22N4O — CID 122560812

IUPAC1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea
SMILESCCCC(NC(=O)NC1CCC1)c1nccn1C
InChIInChI=1S/C13H22N4O/c1-3-5-11(12-14-8-9-17(12)2)16-13(18)15-10-6-4-7-10/h8-11H,3-7H2,1-2H3,(H2,15,16,18)
InChIKeyITSLERYLZCPRRZ-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.11
Rot. Bonds5

About 1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea

1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 122560812) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea
PubChem CID122560812
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea
SMILESCCCC(NC(=O)NC1CCC1)c1nccn1C
InChIInChI=1S/C13H22N4O/c1-3-5-11(12-14-8-9-17(12)2)16-13(18)15-10-6-4-7-10/h8-11H,3-7H2,1-2H3,(H2,15,16,18)
InChIKeyITSLERYLZCPRRZ-UHFFFAOYSA-N
XLogP2.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea?
The IUPAC name of 1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea (CID 122560812) is 1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea is CCCC(NC(=O)NC1CCC1)c1nccn1C.
What is the InChIKey of 1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea?
The InChIKey is ITSLERYLZCPRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-3-5-11(12-14-8-9-17(12)2)16-13(18)15-10-6-4-7-10/h8-11H,3-7H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea?
1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 250.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 122560812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).