(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile

C16H17N3O2 — CID 2435962

IUPAC(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\c2ccccc2)CC1
InChIInChI=1S/C16H17N3O2/c1-13(20)18-7-9-19(10-8-18)16(21)15(12-17)11-14-5-3-2-4-6-14/h2-6,11H,7-10H2,1H3/b15-11-
InChIKeyIFYHLMBZRWZEOH-PTNGSMBKSA-N
MW283.33 g/mol
LogP1.28
Rot. Bonds2

About (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile (PubChem CID 2435962) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
PubChem CID2435962
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\c2ccccc2)CC1
InChIInChI=1S/C16H17N3O2/c1-13(20)18-7-9-19(10-8-18)16(21)15(12-17)11-14-5-3-2-4-6-14/h2-6,11H,7-10H2,1H3/b15-11-
InChIKeyIFYHLMBZRWZEOH-PTNGSMBKSA-N
XLogP1.28
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
(E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile
CID 108759837
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979462
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2,6-dimethylanilino)prop-2-enenitrile
CID 108841271
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile
CID 108841219
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
CID 108841172

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile (CID 2435962) is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile is CC(=O)N1CCN(C(=O)/C(C#N)=C\c2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile?
The InChIKey is IFYHLMBZRWZEOH-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-13(20)18-7-9-19(10-8-18)16(21)15(12-17)11-14-5-3-2-4-6-14/h2-6,11H,7-10H2,1H3/b15-11-.
What are the key properties of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile?
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile has a molecular weight of 283.33 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 2435962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).