[6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide

C21H35N3 — CID 141065261

IUPAC[6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide
SMILESCCC1CC=CC(C2CCN(C(C)CCC(C)C)CC2)/C1=N/C#N
InChIInChI=1S/C21H35N3/c1-5-18-7-6-8-20(21(18)23-15-22)19-11-13-24(14-12-19)17(4)10-9-16(2)3/h6,8,16-20H,5,7,9-14H2,1-4H3/b23-21+
InChIKeyLPTBQUFRJKQULX-XTQSDGFTSA-N
MW329.53 g/mol
LogP5.05
Rot. Bonds6

About [6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide

[6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide (PubChem CID 141065261) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is [6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide.

Molecular Properties

Compound Name[6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide
PubChem CID141065261
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC Name[6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide
SMILESCCC1CC=CC(C2CCN(C(C)CCC(C)C)CC2)/C1=N/C#N
InChIInChI=1S/C21H35N3/c1-5-18-7-6-8-20(21(18)23-15-22)19-11-13-24(14-12-19)17(4)10-9-16(2)3/h6,8,16-20H,5,7,9-14H2,1-4H3/b23-21+
InChIKeyLPTBQUFRJKQULX-XTQSDGFTSA-N
XLogP5.05
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-(1-Methylpiperidin-4-yl)-2,3,4,4a,7,8-hexahydroquinoline
CID 57177279
N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine
CID 88900542
1,2-di(propan-2-yl)-4-propyl-3,4,4a,8a-tetrahydro-2H-1,8-naphthyridine
CID 90938925
N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine
CID 91131011
N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine
CID 123440338
N,N-dimethyl-2-(7-methylimino-2,3,4,4a,8,8a-hexahydroquinolin-1-yl)ethanamine
CID 123984515
N-(4-ethyl-3,6-dimethylnon-7-en-2-yl)-4-(4-methylpiperazin-1-yl)cyclohexan-1-imine
CID 124023897
N,2-dimethyl-10-(4-propylpiperidin-1-yl)dec-2-en-4-imine
CID 168196730
3-propan-2-yl-1-[5-(1-propan-2-ylpiperidin-3-yl)hexan-2-yl]-3,6-dihydro-2H-pyridine
CID 169821870
N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine
CID 170213848

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide?
The IUPAC name of [6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide (CID 141065261) is [6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide.
What is the SMILES notation for [6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide?
The canonical SMILES for [6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide is CCC1CC=CC(C2CCN(C(C)CCC(C)C)CC2)/C1=N/C#N.
What is the InChIKey of [6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide?
The InChIKey is LPTBQUFRJKQULX-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H35N3/c1-5-18-7-6-8-20(21(18)23-15-22)19-11-13-24(14-12-19)17(4)10-9-16(2)3/h6,8,16-20H,5,7,9-14H2,1-4H3/b23-21+.
What are the key properties of [6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide?
[6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide has a molecular weight of 329.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide is sourced from PubChem (CID 141065261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).