N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide

C18H28N2O — CID 50975791

IUPACN-[2-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]cyclohexanecarboxamide
SMILESCC#CCN1CCC=C(C1)CCNC(=O)C2CCCCC2
InChIInChI=1S/C18H28N2O/c1-2-3-13-20-14-7-8-16(15-20)11-12-19-18(21)17-9-5-4-6-10-17/h8,17H,4-7,9-15H2,1H3,(H,19,21)
InChIKeyLHICDBKJLRXXAK-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.80
Rot. Bonds5

About N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide

N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide (PubChem CID 50975791) has the molecular formula C18H28N2O and a molecular weight of 288.40 g/mol. Its IUPAC name is N-[2-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide
PubChem CID50975791
Molecular FormulaC18H28N2O
Molecular Weight288.40 g/mol
Exact Mass288.22
IUPAC NameN-[2-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]cyclohexanecarboxamide
SMILESCC#CCN1CCC=C(C1)CCNC(=O)C2CCCCC2
InChIInChI=1S/C18H28N2O/c1-2-3-13-20-14-7-8-16(15-20)11-12-19-18(21)17-9-5-4-6-10-17/h8,17H,4-7,9-15H2,1H3,(H,19,21)
InChIKeyLHICDBKJLRXXAK-UHFFFAOYSA-N
XLogP2.80
TPSA32.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity435

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexene-1-acetamide, 4-cyclohexyl-N-ethyl-alpha-methyl-
CID 206764
N-[2-(1-cyclohexen-1-yl)ethyl]-2-cyclohexylacetamide
CID 848109
N-[2-(cyclohexen-1-yl)ethyl]cyclohexanecarboxamide
CID 4621429
N-[(1-{2-[(aminocarbonyl)amino]ethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-methylcyclohexanecarboxamide
CID 50956723
[4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104963835
4,4-difluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]cyclohexane-1-carboxamide
CID 107487199
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107487201
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107487453
4,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 113618277
3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 114226523
4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one
CID 114489844
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 114693636

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide (CID 50975791) is N-[2-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide is CC#CCN1CCC=C(C1)CCNC(=O)C2CCCCC2.
What is the InChIKey of N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide?
The InChIKey is LHICDBKJLRXXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-2-3-13-20-14-7-8-16(15-20)11-12-19-18(21)17-9-5-4-6-10-17/h8,17H,4-7,9-15H2,1H3,(H,19,21).
What are the key properties of N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide?
N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide has a molecular weight of 288.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 50975791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).