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

C23H24N4O3 — CID 108827151

IUPACethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H24N4O3/c1-2-30-23(29)20-10-6-7-11-21(20)25-22(28)18(16-24)17-26-12-14-27(15-13-26)19-8-4-3-5-9-19/h3-11,17H,2,12-15H2,1H3,(H,25,28)/b18-17-
InChIKeyIJFCNECZGKFKCX-ZCXUNETKSA-N
MW404.47 g/mol
LogP3.03
Rot. Bonds6

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

ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate (PubChem CID 108827151) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
PubChem CID108827151
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Nameethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H24N4O3/c1-2-30-23(29)20-10-6-7-11-21(20)25-22(28)18(16-24)17-26-12-14-27(15-13-26)19-8-4-3-5-9-19/h3-11,17H,2,12-15H2,1H3,(H,25,28)/b18-17-
InChIKeyIJFCNECZGKFKCX-ZCXUNETKSA-N
XLogP3.03
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.03
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'}

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Related Compounds

ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133
ethyl 2-[[(Z)-2-cyano-3-morpholin-4-ylprop-2-enoyl]amino]benzoate
CID 108826936
butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate
CID 108856116
ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate
CID 108827224
ethyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108827071
methyl 2-[[(Z)-2-cyano-3-(4-formylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851633
methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108858374
methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851700
2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 7693920
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851661

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate (CID 108827151) is ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is IJFCNECZGKFKCX-ZCXUNETKSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-30-23(29)20-10-6-7-11-21(20)25-22(28)18(16-24)17-26-12-14-27(15-13-26)19-8-4-3-5-9-19/h3-11,17H,2,12-15H2,1H3,(H,25,28)/b18-17-.
What are the key properties of ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate?
ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 404.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108827151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).