2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide

C18H28N2O2 — CID 38028669

IUPAC2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(C)=O)C=C1C
InChIInChI=1S/C18H28N2O2/c1-6-7-19-18(22)10-15-9-17(12(2)3)16(8-13(15)4)11-20-14(5)21/h1,8,12,15-17H,7,9-11H2,2-5H3,(H,19,22)(H,20,21)/t15-,16-,17-/m0/s1
InChIKeyJKXUIHLILPWXIJ-ULQDDVLXSA-N
MW304.43 g/mol
LogP2.12
Rot. Bonds6

About 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide

2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide (PubChem CID 38028669) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
PubChem CID38028669
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(C)=O)C=C1C
InChIInChI=1S/C18H28N2O2/c1-6-7-19-18(22)10-15-9-17(12(2)3)16(8-13(15)4)11-20-14(5)21/h1,8,12,15-17H,7,9-11H2,2-5H3,(H,19,22)(H,20,21)/t15-,16-,17-/m0/s1
InChIKeyJKXUIHLILPWXIJ-ULQDDVLXSA-N
XLogP2.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
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

Dilinoleamidopropyl Dimethylamine
CID 91864481
N-((1R,5S)-2-methyl-5-(2-propionamidopropan-2-yl)cyclohex-2-en-1-yl)propionamide
CID 658528
(1S,4R,5R,6S)-N-(2-methylpropyl)-5-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 11259394
(1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide
CID 53243799
(1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide
CID 53243800
1-Cyclohexene-1-acetamide, 4-cyclohexyl-N-ethyl-alpha-methyl-
CID 206764
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 38027444
5,9-dimethyl-N-octyldec-8-enamide
CID 44561012
N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 72773054
N-{1-methyl-1-[4-methyl-5-(propanoylamino)cyclohex-3-enyl]ethyl}propanamide
CID 3555054
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 38026924
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide (CID 38028669) is 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(C)=O)C=C1C.
What is the InChIKey of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is JKXUIHLILPWXIJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-6-7-19-18(22)10-15-9-17(12(2)3)16(8-13(15)4)11-20-14(5)21/h1,8,12,15-17H,7,9-11H2,2-5H3,(H,19,22)(H,20,21)/t15-,16-,17-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 304.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 38028669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).