2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid

C18H20N4O4 — CID 108841138

IUPAC2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C18H20N4O4/c1-13(23)21-6-8-22(9-7-21)18(26)15(11-19)12-20-16-4-2-14(3-5-16)10-17(24)25/h2-5,12,20H,6-10H2,1H3,(H,24,25)/b15-12-
InChIKeySNKJZLZSZNSNRX-QINSGFPZSA-N
MW356.38 g/mol
LogP0.82
Rot. Bonds5

About 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid

2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid (PubChem CID 108841138) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
PubChem CID108841138
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C18H20N4O4/c1-13(23)21-6-8-22(9-7-21)18(26)15(11-19)12-20-16-4-2-14(3-5-16)10-17(24)25/h2-5,12,20H,6-10H2,1H3,(H,24,25)/b15-12-
InChIKeySNKJZLZSZNSNRX-QINSGFPZSA-N
XLogP0.82
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
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'}

Analyze 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108830739
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108840987
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(3-methylanilino)prop-2-enenitrile
CID 108841093
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
CID 108861392
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2,6-dimethylanilino)prop-2-enenitrile
CID 108841271
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108841059

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid (CID 108841138) is 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid is CC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccc(CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
The InChIKey is SNKJZLZSZNSNRX-QINSGFPZSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-13(23)21-6-8-22(9-7-21)18(26)15(11-19)12-20-16-4-2-14(3-5-16)10-17(24)25/h2-5,12,20H,6-10H2,1H3,(H,24,25)/b15-12-.
What are the key properties of 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid has a molecular weight of 356.38 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid is sourced from PubChem (CID 108841138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).