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

C12H24N2O2 — CID 71857215

IUPAC1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
SMILESCN(C(=O)NCCCC(C)(C)CO)C1CC1
InChIInChI=1S/C12H24N2O2/c1-12(2,9-15)7-4-8-13-11(16)14(3)10-5-6-10/h10,15H,4-9H2,1-3H3,(H,13,16)
InChIKeyYJTLLNCMNCITSX-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.59
Rot. Bonds6

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

1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea (PubChem CID 71857215) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea.

Molecular Properties

Compound Name1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
PubChem CID71857215
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
SMILESCN(C(=O)NCCCC(C)(C)CO)C1CC1
InChIInChI=1S/C12H24N2O2/c1-12(2,9-15)7-4-8-13-11(16)14(3)10-5-6-10/h10,15H,4-9H2,1-3H3,(H,13,16)
InChIKeyYJTLLNCMNCITSX-UHFFFAOYSA-N
XLogP1.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.59
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-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
The IUPAC name of 1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea (CID 71857215) is 1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea.
What is the SMILES notation for 1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
The canonical SMILES for 1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea is CN(C(=O)NCCCC(C)(C)CO)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
The InChIKey is YJTLLNCMNCITSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(2,9-15)7-4-8-13-11(16)14(3)10-5-6-10/h10,15H,4-9H2,1-3H3,(H,13,16).
What are the key properties of 1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea has a molecular weight of 228.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea is sourced from PubChem (CID 71857215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).