3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile

C18H23N3O3 — CID 54788106

IUPAC3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
SMILESCOc1ccc(/C=C/C(=O)N2CCN(CCC#N)CC2)cc1OC
InChIInChI=1S/C18H23N3O3/c1-23-16-6-4-15(14-17(16)24-2)5-7-18(22)21-12-10-20(11-13-21)9-3-8-19/h4-7,14H,3,9-13H2,1-2H3/b7-5+
InChIKeyNSKNUSNITNTLLO-FNORWQNLSA-N
MW329.40 g/mol
LogP1.77
Rot. Bonds6

About 3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile

3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile (PubChem CID 54788106) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
PubChem CID54788106
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
SMILESCOc1ccc(/C=C/C(=O)N2CCN(CCC#N)CC2)cc1OC
InChIInChI=1S/C18H23N3O3/c1-23-16-6-4-15(14-17(16)24-2)5-7-18(22)21-12-10-20(11-13-21)9-3-8-19/h4-7,14H,3,9-13H2,1-2H3/b7-5+
InChIKeyNSKNUSNITNTLLO-FNORWQNLSA-N
XLogP1.77
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788484
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200234
3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
CID 70430326
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
CID 89013625
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile (CID 54788106) is 3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile is COc1ccc(/C=C/C(=O)N2CCN(CCC#N)CC2)cc1OC.
What is the InChIKey of 3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile?
The InChIKey is NSKNUSNITNTLLO-FNORWQNLSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-23-16-6-4-15(14-17(16)24-2)5-7-18(22)21-12-10-20(11-13-21)9-3-8-19/h4-7,14H,3,9-13H2,1-2H3/b7-5+.
What are the key properties of 3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile?
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile has a molecular weight of 329.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54788106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).