[1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate

C19H25NO2 — CID 4229233

IUPAC[1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate
SMILESCCN(CC#CC1(OC(C)=O)CCCCC1)c1ccccc1
InChIInChI=1S/C19H25NO2/c1-3-20(18-11-6-4-7-12-18)16-10-15-19(22-17(2)21)13-8-5-9-14-19/h4,6-7,11-12H,3,5,8-9,13-14,16H2,1-2H3
InChIKeyCIIJQVREGGVNNW-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.78
Rot. Bonds4

About [1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate

[1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate (PubChem CID 4229233) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is [1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate
PubChem CID4229233
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name[1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate
SMILESCCN(CC#CC1(OC(C)=O)CCCCC1)c1ccccc1
InChIInChI=1S/C19H25NO2/c1-3-20(18-11-6-4-7-12-18)16-10-15-19(22-17(2)21)13-8-5-9-14-19/h4,6-7,11-12H,3,5,8-9,13-14,16H2,1-2H3
InChIKeyCIIJQVREGGVNNW-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate
CID 53381148
[1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate
CID 3305218
[1-(3-piperidin-1-ylprop-1-ynyl)cyclohexyl] acetate
CID 847499
1-[4-(diethylamino)phenyl]cyclohexane-1-carboxylic acid
CID 117440769
1-[(N-ethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 82114218
6-(N-ethylanilino)hex-4-yn-2-ol
CID 4110263
N-[(1-aminocyclohexyl)methyl]-N-ethylaniline
CID 28599063
1-[4-(diethylamino)phenyl]cyclopentane-1-carboxylic acid
CID 117408044
1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate
CID 10859980
N,N-diethylaniline
CID 7061
[1-(2-cyclohexylethynyl)cyclopentyl] acetate
CID 177097414
1-(azepan-1-yl)-2-(N-ethylanilino)ethanone
CID 54808944

Frequently Asked Questions

What is the IUPAC name of [1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate?
The IUPAC name of [1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate (CID 4229233) is [1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate.
What is the SMILES notation for [1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate?
The canonical SMILES for [1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate is CCN(CC#CC1(OC(C)=O)CCCCC1)c1ccccc1.
What is the InChIKey of [1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate?
The InChIKey is CIIJQVREGGVNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-3-20(18-11-6-4-7-12-18)16-10-15-19(22-17(2)21)13-8-5-9-14-19/h4,6-7,11-12H,3,5,8-9,13-14,16H2,1-2H3.
What are the key properties of [1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate?
[1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate has a molecular weight of 299.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate is sourced from PubChem (CID 4229233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).