4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile

C17H20N2O — CID 47101248

IUPAC4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCC1CC(C)CN(C(=O)/C=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H20N2O/c1-13-9-14(2)12-19(11-13)17(20)8-7-15-3-5-16(10-18)6-4-15/h3-8,13-14H,9,11-12H2,1-2H3/b8-7+
InChIKeyYQCPSKOPGCOZIO-BQYQJAHWSA-N
MW268.36 g/mol
LogP3.08
Rot. Bonds2

About 4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile

4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 47101248) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID47101248
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCC1CC(C)CN(C(=O)/C=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H20N2O/c1-13-9-14(2)12-19(11-13)17(20)8-7-15-3-5-16(10-18)6-4-15/h3-8,13-14H,9,11-12H2,1-2H3/b8-7+
InChIKeyYQCPSKOPGCOZIO-BQYQJAHWSA-N
XLogP3.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
CID 76931950
4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 77104080
(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636235
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 75458959
4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 9117678
3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006871

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile (CID 47101248) is 4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile is CC1CC(C)CN(C(=O)/C=C/c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is YQCPSKOPGCOZIO-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H20N2O/c1-13-9-14(2)12-19(11-13)17(20)8-7-15-3-5-16(10-18)6-4-15/h3-8,13-14H,9,11-12H2,1-2H3/b8-7+.
What are the key properties of 4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 47101248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).