3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea

C21H36N2O — CID 42696683

IUPAC3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea
SMILESCC(C)CN(CC1=CCC2CC1C2(C)C)C(=O)NC1CCCCC1
InChIInChI=1S/C21H36N2O/c1-15(2)13-23(20(24)22-18-8-6-5-7-9-18)14-16-10-11-17-12-19(16)21(17,3)4/h10,15,17-19H,5-9,11-14H2,1-4H3,(H,22,24)
InChIKeyLSHWPLPRHZZDNW-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.98
Rot. Bonds5

About 3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea

3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea (PubChem CID 42696683) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea
PubChem CID42696683
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea
SMILESCC(C)CN(CC1=CCC2CC1C2(C)C)C(=O)NC1CCCCC1
InChIInChI=1S/C21H36N2O/c1-15(2)13-23(20(24)22-18-8-6-5-7-9-18)14-16-10-11-17-12-19(16)21(17,3)4/h10,15,17-19H,5-9,11-14H2,1-4H3,(H,22,24)
InChIKeyLSHWPLPRHZZDNW-UHFFFAOYSA-N
XLogP4.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea?
The IUPAC name of 3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea (CID 42696683) is 3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea?
The canonical SMILES for 3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea is CC(C)CN(CC1=CCC2CC1C2(C)C)C(=O)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea?
The InChIKey is LSHWPLPRHZZDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-15(2)13-23(20(24)22-18-8-6-5-7-9-18)14-16-10-11-17-12-19(16)21(17,3)4/h10,15,17-19H,5-9,11-14H2,1-4H3,(H,22,24).
What are the key properties of 3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea?
3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea has a molecular weight of 332.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 42696683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).