methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate

C18H23N5O3 — CID 108864051

IUPACmethyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C=C(/C#N)C(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C18H23N5O3/c1-26-18(25)14-2-4-16(5-3-14)22-13-15(12-19)17(24)21-8-11-23-9-6-20-7-10-23/h2-5,13,20,22H,6-11H2,1H3,(H,21,24)/b15-13-
InChIKeyRTABCUXSTOZAHN-SQFISAMPSA-N
MW357.41 g/mol
LogP0.31
Rot. Bonds7

About methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate (PubChem CID 108864051) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate
PubChem CID108864051
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Namemethyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C=C(/C#N)C(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C18H23N5O3/c1-26-18(25)14-2-4-16(5-3-14)22-13-15(12-19)17(24)21-8-11-23-9-6-20-7-10-23/h2-5,13,20,22H,6-11H2,1H3,(H,21,24)/b15-13-
InChIKeyRTABCUXSTOZAHN-SQFISAMPSA-N
XLogP0.31
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863685
methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate
CID 108864271
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864175
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
(Z)-2-cyano-3-(2-methoxyethylamino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863711
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864075
(Z)-2-cyano-3-(2,5-difluoroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864251
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(propan-2-ylamino)prop-2-enamide
CID 108863691
(Z)-2-cyano-3-(2,4-dichloroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863687
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-piperazin-1-ylethylamino)prop-2-enamide
CID 108838883
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108863993
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862882

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate (CID 108864051) is methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate is COC(=O)c1ccc(N/C=C(/C#N)C(=O)NCCN2CCNCC2)cc1.
What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate?
The InChIKey is RTABCUXSTOZAHN-SQFISAMPSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-26-18(25)14-2-4-16(5-3-14)22-13-15(12-19)17(24)21-8-11-23-9-6-20-7-10-23/h2-5,13,20,22H,6-11H2,1H3,(H,21,24)/b15-13-.
What are the key properties of methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate?
methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate has a molecular weight of 357.41 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate is sourced from PubChem (CID 108864051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).