3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile

C18H23N3O — CID 90058455

IUPAC3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile
SMILESCN(C)/C=C(/C(=O)C1CCN(C)CC1)c1cccc(C#N)c1
InChIInChI=1S/C18H23N3O/c1-20(2)13-17(16-6-4-5-14(11-16)12-19)18(22)15-7-9-21(3)10-8-15/h4-6,11,13,15H,7-10H2,1-3H3/b17-13+
InChIKeyZNSLTCAMNOCOGV-GHRIWEEISA-N
MW297.40 g/mol
LogP2.37
Rot. Bonds4

About 3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile

3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile (PubChem CID 90058455) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile
PubChem CID90058455
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile
SMILESCN(C)/C=C(/C(=O)C1CCN(C)CC1)c1cccc(C#N)c1
InChIInChI=1S/C18H23N3O/c1-20(2)13-17(16-6-4-5-14(11-16)12-19)18(22)15-7-9-21(3)10-8-15/h4-6,11,13,15H,7-10H2,1-3H3/b17-13+
InChIKeyZNSLTCAMNOCOGV-GHRIWEEISA-N
XLogP2.37
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025
ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
CID 125499734
3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile
CID 134539269
1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57019930
[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate
CID 23499279
N-(4-aminocyclohexyl)-3-cyano-N-methylbenzamide
CID 79121217
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
(3-aminophenyl)-(1-methylpyrrolidin-3-yl)methanone
CID 75412242
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile?
The IUPAC name of 3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile (CID 90058455) is 3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile.
What is the SMILES notation for 3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile?
The canonical SMILES for 3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile is CN(C)/C=C(/C(=O)C1CCN(C)CC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile?
The InChIKey is ZNSLTCAMNOCOGV-GHRIWEEISA-N. The full InChI is InChI=1S/C18H23N3O/c1-20(2)13-17(16-6-4-5-14(11-16)12-19)18(22)15-7-9-21(3)10-8-15/h4-6,11,13,15H,7-10H2,1-3H3/b17-13+.
What are the key properties of 3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile?
3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile has a molecular weight of 297.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile is sourced from PubChem (CID 90058455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).