ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate

C24H27N5O3 — CID 108824091

IUPACethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C24H27N5O3/c1-3-32-24(31)18-4-6-21(7-5-18)27-23(30)19(16-25)17-26-20-8-10-22(11-9-20)29-14-12-28(2)13-15-29/h4-11,17,26H,3,12-15H2,1-2H3,(H,27,30)/b19-17-
InChIKeyWQHJQBADGMBYOB-ZPHPHTNESA-N
MW433.51 g/mol
LogP3.07
Rot. Bonds7

About ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate (PubChem CID 108824091) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
PubChem CID108824091
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C24H27N5O3/c1-3-32-24(31)18-4-6-21(7-5-18)27-23(30)19(16-25)17-26-20-8-10-22(11-9-20)29-14-12-28(2)13-15-29/h4-11,17,26H,3,12-15H2,1-2H3,(H,27,30)/b19-17-
InChIKeyWQHJQBADGMBYOB-ZPHPHTNESA-N
XLogP3.07
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108827256
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108817006
(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108833760
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108860495
4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823346
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
ethyl 4-[[(Z)-3-(3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824000
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108859625
ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
CID 108820173
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate (CID 108824091) is ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate?
The InChIKey is WQHJQBADGMBYOB-ZPHPHTNESA-N. The full InChI is InChI=1S/C24H27N5O3/c1-3-32-24(31)18-4-6-21(7-5-18)27-23(30)19(16-25)17-26-20-8-10-22(11-9-20)29-14-12-28(2)13-15-29/h4-11,17,26H,3,12-15H2,1-2H3,(H,27,30)/b19-17-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate has a molecular weight of 433.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108824091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).