N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide

C17H28N2O2 — CID 38030138

IUPACN-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N(C)CCC#N
InChIInChI=1S/C17H28N2O2/c1-12(2)16-9-14(13(3)8-15(16)11-20)10-17(21)19(4)7-5-6-18/h8,12,14-16,20H,5,7,9-11H2,1-4H3/t14-,15-,16-/m0/s1
InChIKeyPHZGHYVSGOOFRU-JYJNAYRXSA-N
MW292.42 g/mol
LogP2.60
Rot. Bonds6

About N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide

N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide (PubChem CID 38030138) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide
PubChem CID38030138
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC NameN-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N(C)CCC#N
InChIInChI=1S/C17H28N2O2/c1-12(2)16-9-14(13(3)8-15(16)11-20)10-17(21)19(4)7-5-6-18/h8,12,14-16,20H,5,7,9-11H2,1-4H3/t14-,15-,16-/m0/s1
InChIKeyPHZGHYVSGOOFRU-JYJNAYRXSA-N
XLogP2.60
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 38030057
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
CID 38030108
2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
CID 101016447
7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
CID 101016448
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide
CID 38030068
N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38030095
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 38030146
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 38030151
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-morpholin-4-ylethanone
CID 38030158
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-pyrrolidin-1-ylethanone
CID 38030183
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 85500830
2-[4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide
CID 85500832

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide (CID 38030138) is N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide is CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N(C)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide?
The InChIKey is PHZGHYVSGOOFRU-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12(2)16-9-14(13(3)8-15(16)11-20)10-17(21)19(4)7-5-6-18/h8,12,14-16,20H,5,7,9-11H2,1-4H3/t14-,15-,16-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide?
N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide has a molecular weight of 292.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide is sourced from PubChem (CID 38030138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).