1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea

C13H26N2O — CID 4610951

IUPAC1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea
SMILESCC(NC(=O)NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C13H26N2O/c1-10(13(2,3)4)14-12(16)15-11-8-6-5-7-9-11/h10-11H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyOLPJSBFBGOXCEH-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.05
Rot. Bonds2

About 1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea

1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea (PubChem CID 4610951) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea
PubChem CID4610951
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea
SMILESCC(NC(=O)NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C13H26N2O/c1-10(13(2,3)4)14-12(16)15-11-8-6-5-7-9-11/h10-11H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyOLPJSBFBGOXCEH-UHFFFAOYSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea?
The IUPAC name of 1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea (CID 4610951) is 1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea?
The canonical SMILES for 1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea is CC(NC(=O)NC1CCCCC1)C(C)(C)C.
What is the InChIKey of 1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea?
The InChIKey is OLPJSBFBGOXCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-10(13(2,3)4)14-12(16)15-11-8-6-5-7-9-11/h10-11H,5-9H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea?
1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea has a molecular weight of 226.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,3-dimethylbutan-2-yl)urea is sourced from PubChem (CID 4610951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).