2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide

C17H28N2O — CID 38029890

IUPAC2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC(C)C
InChIInChI=1S/C17H28N2O/c1-11(2)16-9-15(10-17(20)19-12(3)4)13(5)8-14(16)6-7-18/h8,11-12,14-16H,6,9-10H2,1-5H3,(H,19,20)/t14-,15+,16+/m1/s1
InChIKeyWDFVSQBZEPVMME-PMPSAXMXSA-N
MW276.42 g/mol
LogP3.67
Rot. Bonds5

About 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide

2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide (PubChem CID 38029890) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide
PubChem CID38029890
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC(C)C
InChIInChI=1S/C17H28N2O/c1-11(2)16-9-15(10-17(20)19-12(3)4)13(5)8-14(16)6-7-18/h8,11-12,14-16H,6,9-10H2,1-5H3,(H,19,20)/t14-,15+,16+/m1/s1
InChIKeyWDFVSQBZEPVMME-PMPSAXMXSA-N
XLogP3.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9Z,12Z)-N-(1-cyclohexylethyl)octadeca-9,12-dienamide
CID 162644302
1-Cyclohexene-1-acetamide, 4-cyclohexyl-N-ethyl-alpha-methyl-
CID 206764
5,9-dimethyl-N-octyldec-8-enamide
CID 44561012
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide
CID 38029904
N-[[(1S,4S,6S)-4-[2-(cyclopentylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3,3-dimethylbutanamide
CID 38027296
N-[[(1S,4S,6S)-4-[2-(cyclopentylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
CID 38027309
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide
CID 38029912
N-[(1R,4S,6R)-6-cyano-2,4-dimethylcyclohex-2-en-1-yl]acetamide
CID 101332364
N-[(1S,4R,6S)-6-cyano-2,4-dimethylcyclohex-2-en-1-yl]acetamide
CID 12073373
N-cyclohexyl-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)acetamide
CID 101897235
(3R,11S,Z)-3,11-diethyl-7-methylazacyclotetradec-7-en-2-one
CID 163319717
(E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide
CID 22949703

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide (CID 38029890) is 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide is CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC(C)C.
What is the InChIKey of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide?
The InChIKey is WDFVSQBZEPVMME-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H28N2O/c1-11(2)16-9-15(10-17(20)19-12(3)4)13(5)8-14(16)6-7-18/h8,11-12,14-16H,6,9-10H2,1-5H3,(H,19,20)/t14-,15+,16+/m1/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide?
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide has a molecular weight of 276.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 38029890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).