N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide

C17H32N2O2 — CID 38030095

IUPACN-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C
InChIInChI=1S/C17H32N2O2/c1-12(2)16-9-14(13(3)8-15(16)11-20)10-17(21)18-6-7-19(4)5/h8,12,14-16,20H,6-7,9-11H2,1-5H3,(H,18,21)/t14-,15-,16-/m0/s1
InChIKeyMNQRDTFDSRXTSC-JYJNAYRXSA-N
MW296.45 g/mol
LogP1.90
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide

N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (PubChem CID 38030095) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
PubChem CID38030095
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C
InChIInChI=1S/C17H32N2O2/c1-12(2)16-9-14(13(3)8-15(16)11-20)10-17(21)18-6-7-19(4)5/h8,12,14-16,20H,6-7,9-11H2,1-5H3,(H,18,21)/t14-,15-,16-/m0/s1
InChIKeyMNQRDTFDSRXTSC-JYJNAYRXSA-N
XLogP1.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
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-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 38027444
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
2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029677
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-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
CID 38030178
11-[2-[9-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid
CID 86022804
N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide
CID 38030138
5-Hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
CID 22964420
5-Hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
CID 22964422
N-[2-(dimethylamino)ethyl]-7-[(1R,2R,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanamide
CID 54064102
(12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide
CID 54467729
(11R)-11-(hydroxymethyl)-9-methyl-8-[(2Z,5Z)-undeca-2,5-dienyl]-azacycloundecan-2-one
CID 68302581

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (CID 38030095) is N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The InChIKey is MNQRDTFDSRXTSC-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-12(2)16-9-14(13(3)8-15(16)11-20)10-17(21)18-6-7-19(4)5/h8,12,14-16,20H,6-7,9-11H2,1-5H3,(H,18,21)/t14-,15-,16-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide has a molecular weight of 296.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 38030095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).