(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

C17H19ClN4O2 — CID 108839567

IUPAC(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESCC(=O)N1CCN(/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClN4O2/c1-13(23)22-8-6-21(7-9-22)12-15(10-19)17(24)20-11-14-2-4-16(18)5-3-14/h2-5,12H,6-9,11H2,1H3,(H,20,24)/b15-12-
InChIKeyBCMQFGPLFIFYOK-QINSGFPZSA-N
MW346.82 g/mol
LogP1.53
Rot. Bonds4

About (Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (PubChem CID 108839567) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is (Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
PubChem CID108839567
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESCC(=O)N1CCN(/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClN4O2/c1-13(23)22-8-6-21(7-9-22)12-15(10-19)17(24)20-11-14-2-4-16(18)5-3-14/h2-5,12H,6-9,11H2,1H3,(H,20,24)/b15-12-
InChIKeyBCMQFGPLFIFYOK-QINSGFPZSA-N
XLogP1.53
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108839574
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 52501912
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 47086152
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108839743
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108840661
(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 98369519
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108840880
(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839635
ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108839770
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840967

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (CID 108839567) is (Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is CC(=O)N1CCN(/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of (Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The InChIKey is BCMQFGPLFIFYOK-QINSGFPZSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-13(23)22-8-6-21(7-9-22)12-15(10-19)17(24)20-11-14-2-4-16(18)5-3-14/h2-5,12H,6-9,11H2,1H3,(H,20,24)/b15-12-.
What are the key properties of (Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide has a molecular weight of 346.82 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108839567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).