3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid

C18H22N4O4 — CID 108817790

IUPAC3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccccc1N1CCN(/C=C(/C#N)C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C18H22N4O4/c1-26-16-5-3-2-4-15(16)22-10-8-21(9-11-22)13-14(12-19)18(25)20-7-6-17(23)24/h2-5,13H,6-11H2,1H3,(H,20,25)(H,23,24)/b14-13-
InChIKeyXLFHLYSZFVPMSL-YPKPFQOOSA-N
MW358.40 g/mol
LogP0.82
Rot. Bonds7

About 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid (PubChem CID 108817790) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid
PubChem CID108817790
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccccc1N1CCN(/C=C(/C#N)C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C18H22N4O4/c1-26-16-5-3-2-4-15(16)22-10-8-21(9-11-22)13-14(12-19)18(25)20-7-6-17(23)24/h2-5,13H,6-11H2,1H3,(H,20,25)(H,23,24)/b14-13-
InChIKeyXLFHLYSZFVPMSL-YPKPFQOOSA-N
XLogP0.82
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic 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

(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 108836765
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815566
(Z)-2-cyano-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
CID 108831570
(Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
CID 108828230
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861269
(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821196
(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 108854654
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826365
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 108853485
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108834207
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
N'-(2-methoxyethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268802

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid (CID 108817790) is 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid is COc1ccccc1N1CCN(/C=C(/C#N)C(=O)NCCC(=O)O)CC1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is XLFHLYSZFVPMSL-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-26-16-5-3-2-4-15(16)22-10-8-21(9-11-22)13-14(12-19)18(25)20-7-6-17(23)24/h2-5,13H,6-11H2,1H3,(H,20,25)(H,23,24)/b14-13-.
What are the key properties of 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 358.40 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).