methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate

C17H20N4O3 — CID 108862090

IUPACmethyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C=C(/C#N)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C17H20N4O3/c1-20-6-8-21(9-7-20)16(22)14(11-18)12-19-15-5-3-4-13(10-15)17(23)24-2/h3-5,10,12,19H,6-9H2,1-2H3/b14-12-
InChIKeyPOJOEEYFMOWHLH-OWBHPGMISA-N
MW328.37 g/mol
LogP1.07
Rot. Bonds4

About methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate

methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108862090) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108862090
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C=C(/C#N)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C17H20N4O3/c1-20-6-8-21(9-7-20)16(22)14(11-18)12-19-15-5-3-4-13(10-15)17(23)24-2/h3-5,10,12,19H,6-9H2,1-2H3/b14-12-
InChIKeyPOJOEEYFMOWHLH-OWBHPGMISA-N
XLogP1.07
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
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 methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate 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)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
(Z)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023
(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
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 705339
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108860971
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile
CID 108864082
(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862020
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate (CID 108862090) is methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1cccc(N/C=C(/C#N)C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is POJOEEYFMOWHLH-OWBHPGMISA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20-6-8-21(9-7-20)16(22)14(11-18)12-19-15-5-3-4-13(10-15)17(23)24-2/h3-5,10,12,19H,6-9H2,1-2H3/b14-12-.
What are the key properties of methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate?
methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108862090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).