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

C18H23N3O2 — CID 54788484

IUPAC3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-2-23-17-7-4-16(5-8-17)6-9-18(22)21-14-12-20(13-15-21)11-3-10-19/h4-9H,2-3,11-15H2,1H3/b9-6+
InChIKeyGZUVJMYKCRJZRD-RMKNXTFCSA-N
MW313.40 g/mol
LogP2.16
Rot. Bonds6

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

3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile (PubChem CID 54788484) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
PubChem CID54788484
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-2-23-17-7-4-16(5-8-17)6-9-18(22)21-14-12-20(13-15-21)11-3-10-19/h4-9H,2-3,11-15H2,1H3/b9-6+
InChIKeyGZUVJMYKCRJZRD-RMKNXTFCSA-N
XLogP2.16
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.16
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

(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31370423
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
CID 54788365
2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 78768429
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
(E)-3-(4-ethoxyphenyl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 33018041
(E)-3-(4-ethoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922087
2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 75458959
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile (CID 54788484) is 3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile is CCOc1ccc(/C=C/C(=O)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of 3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile?
The InChIKey is GZUVJMYKCRJZRD-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-23-17-7-4-16(5-8-17)6-9-18(22)21-14-12-20(13-15-21)11-3-10-19/h4-9H,2-3,11-15H2,1H3/b9-6+.
What are the key properties of 3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile?
3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile has a molecular weight of 313.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54788484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).