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

C21H36N2O — CID 42698096

IUPAC1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
SMILESCCCCN(CC1=CCC2CC1C2(C)C)C(=O)NC1CCCCC1
InChIInChI=1S/C21H36N2O/c1-4-5-13-23(20(24)22-18-9-7-6-8-10-18)15-16-11-12-17-14-19(16)21(17,2)3/h11,17-19H,4-10,12-15H2,1-3H3,(H,22,24)
InChIKeyBHFQWFNOPNWSTB-UHFFFAOYSA-N
MW332.53 g/mol
LogP5.12
Rot. Bonds6

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

1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea (PubChem CID 42698096) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea.

Molecular Properties

Compound Name1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
PubChem CID42698096
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
SMILESCCCCN(CC1=CCC2CC1C2(C)C)C(=O)NC1CCCCC1
InChIInChI=1S/C21H36N2O/c1-4-5-13-23(20(24)22-18-9-7-6-8-10-18)15-16-11-12-17-14-19(16)21(17,2)3/h11,17-19H,4-10,12-15H2,1-3H3,(H,22,24)
InChIKeyBHFQWFNOPNWSTB-UHFFFAOYSA-N
XLogP5.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.12
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 1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?
The IUPAC name of 1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea (CID 42698096) is 1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea.
What is the SMILES notation for 1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?
The canonical SMILES for 1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea is CCCCN(CC1=CCC2CC1C2(C)C)C(=O)NC1CCCCC1.
What is the InChIKey of 1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?
The InChIKey is BHFQWFNOPNWSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-4-5-13-23(20(24)22-18-9-7-6-8-10-18)15-16-11-12-17-14-19(16)21(17,2)3/h11,17-19H,4-10,12-15H2,1-3H3,(H,22,24).
What are the key properties of 1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?
1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea has a molecular weight of 332.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea is sourced from PubChem (CID 42698096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).