3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine

C21H39N — CID 57239417

IUPAC3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine
SMILESCCC(C)(C)C1CCC(C=C(C)CN2CCCC(C)C2)CC1
InChIInChI=1S/C21H39N/c1-6-21(4,5)20-11-9-19(10-12-20)14-18(3)16-22-13-7-8-17(2)15-22/h14,17,19-20H,6-13,15-16H2,1-5H3
InChIKeyMMCLDSSBDRSYOB-UHFFFAOYSA-N
MW305.55 g/mol
LogP5.91
Rot. Bonds5

About 3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine

3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine (PubChem CID 57239417) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is 3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine.

Molecular Properties

Compound Name3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine
PubChem CID57239417
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Name3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine
SMILESCCC(C)(C)C1CCC(C=C(C)CN2CCCC(C)C2)CC1
InChIInChI=1S/C21H39N/c1-6-21(4,5)20-11-9-19(10-12-20)14-18(3)16-22-13-7-8-17(2)15-22/h14,17,19-20H,6-13,15-16H2,1-5H3
InChIKeyMMCLDSSBDRSYOB-UHFFFAOYSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-1-((2,4,6-trimethylcyclohex-3-en-1-yl)methyl)piperidin-1-ium iodide
CID 16189254
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-N,N-diethylprop-2-en-1-amine
CID 44570774
1-Methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidinium
CID 3122280
(1S,2R,10Z,16S,23Z,27R)-5,18-Diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene
CID 21589788
(1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene
CID 10407437
N-[3-(dimethylamino)propyl]-N-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-N',N'-dimethyl-1,3-propanediamine
CID 2845580
(9Z)-9-[(E)-2-fluoropent-2-enylidene]-3-methyl-10-methylidene-3-azaspiro[5.5]undecane
CID 130371386
trans-2-Piperidinomethyl-3-carene
CID 14335178
N-allyl-N-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]piperidinium bromide
CID 14634836
N-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl]-N-methylpiperidinium iodide
CID 14634844
1-(2,7-Dimethyl-2,7-octa-dienyl)-2,5-diisopropenylpiperidine
CID 85907075
N,N-dibutyl-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine
CID 135070130

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine?
The IUPAC name of 3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine (CID 57239417) is 3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine.
What is the SMILES notation for 3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine?
The canonical SMILES for 3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine is CCC(C)(C)C1CCC(C=C(C)CN2CCCC(C)C2)CC1.
What is the InChIKey of 3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine?
The InChIKey is MMCLDSSBDRSYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-6-21(4,5)20-11-9-19(10-12-20)14-18(3)16-22-13-7-8-17(2)15-22/h14,17,19-20H,6-13,15-16H2,1-5H3.
What are the key properties of 3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine?
3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine has a molecular weight of 305.55 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-methyl-3-[4-(2-methylbutan-2-yl)cyclohexyl]prop-2-enyl]piperidine is sourced from PubChem (CID 57239417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).