(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide

C17H20N4O2 — CID 108856716

IUPAC(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCN(C)CC2)c1
InChIInChI=1S/C17H20N4O2/c1-13(22)14-4-3-5-16(10-14)19-17(23)15(11-18)12-21-8-6-20(2)7-9-21/h3-5,10,12H,6-9H2,1-2H3,(H,19,23)/b15-12-
InChIKeyIFJNAWBEZVHKEE-QINSGFPZSA-N
MW312.37 g/mol
LogP1.48
Rot. Bonds4

About (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide

(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 108856716) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID108856716
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCN(C)CC2)c1
InChIInChI=1S/C17H20N4O2/c1-13(22)14-4-3-5-16(10-14)19-17(23)15(11-18)12-21-8-6-20(2)7-9-21/h3-5,10,12H,6-9H2,1-2H3,(H,19,23)/b15-12-
InChIKeyIFJNAWBEZVHKEE-QINSGFPZSA-N
XLogP1.48
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide
CID 108856783
ethyl 4-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856904
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108856955
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108816410
3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108816217
3-[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816178
3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816172

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide (CID 108856716) is (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCN(C)CC2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is IFJNAWBEZVHKEE-QINSGFPZSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13(22)14-4-3-5-16(10-14)19-17(23)15(11-18)12-21-8-6-20(2)7-9-21/h3-5,10,12H,6-9H2,1-2H3,(H,19,23)/b15-12-.
What are the key properties of (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 312.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108856716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).