1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea

C13H26N2O2 — CID 71922250

IUPAC1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
SMILESCN(C(=O)NCCCC(C)(C)CO)C1CCC1
InChIInChI=1S/C13H26N2O2/c1-13(2,10-16)8-5-9-14-12(17)15(3)11-6-4-7-11/h11,16H,4-10H2,1-3H3,(H,14,17)
InChIKeyKYMDERYSCIPYHO-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.98
Rot. Bonds6

About 1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea

1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea (PubChem CID 71922250) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea.

Molecular Properties

Compound Name1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
PubChem CID71922250
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
SMILESCN(C(=O)NCCCC(C)(C)CO)C1CCC1
InChIInChI=1S/C13H26N2O2/c1-13(2,10-16)8-5-9-14-12(17)15(3)11-6-4-7-11/h11,16H,4-10H2,1-3H3,(H,14,17)
InChIKeyKYMDERYSCIPYHO-UHFFFAOYSA-N
XLogP1.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
The IUPAC name of 1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea (CID 71922250) is 1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea.
What is the SMILES notation for 1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
The canonical SMILES for 1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea is CN(C(=O)NCCCC(C)(C)CO)C1CCC1.
What is the InChIKey of 1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
The InChIKey is KYMDERYSCIPYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-13(2,10-16)8-5-9-14-12(17)15(3)11-6-4-7-11/h11,16H,4-10H2,1-3H3,(H,14,17).
What are the key properties of 1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea has a molecular weight of 242.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea is sourced from PubChem (CID 71922250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).