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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Related Compounds

3-cyclohexyl-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-methylpropyl)urea
CID 42696683
1-butyl-3-cyclopentyl-1-propylurea
CID 108902721
6,6-dimethyl-N,N-dipropylbicyclo[3.1.1]hept-2-ene-2-carboxamide
CID 85132665
3-cyclohexyl-1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-1-propylurea
CID 134088576
2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 98476018
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate
CID 6428970
3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42700401
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea
CID 3624305
4-[2-[butylcarbamoyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 42707980
3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
CID 42724598
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 113231661
cis-(1R,3S)-3-(dibutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324121

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).