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

C19H25N5O3 — CID 108864271

IUPACmethyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C19H25N5O3/c1-27-19(26)16-4-2-15(3-5-16)13-22-14-17(12-20)18(25)23-8-11-24-9-6-21-7-10-24/h2-5,14,21-22H,6-11,13H2,1H3,(H,23,25)/b17-14-
InChIKeyQDMYTYLVLVNGBI-VKAVYKQESA-N
MW371.44 g/mol
LogP-0.01
Rot. Bonds8

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

methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate (PubChem CID 108864271) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate
PubChem CID108864271
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Namemethyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C19H25N5O3/c1-27-19(26)16-4-2-15(3-5-16)13-22-14-17(12-20)18(25)23-8-11-24-9-6-21-7-10-24/h2-5,14,21-22H,6-11,13H2,1H3,(H,23,25)/b17-14-
InChIKeyQDMYTYLVLVNGBI-VKAVYKQESA-N
XLogP-0.01
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 5-0.01
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]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate
CID 108864051
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-piperazin-1-ylethylamino)prop-2-enamide
CID 108838883
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863891
(Z)-2-cyano-3-(2-methoxyethylamino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863711
(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863685
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108863993
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108864101
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863983
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(propan-2-ylamino)prop-2-enamide
CID 108863691
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864175
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]amino]methyl]benzoate
CID 108815642
4-(methylaminomethyl)-N-(2-piperazin-1-ylethyl)benzamide
CID 90338095

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]methyl]benzoate?
The IUPAC name of methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate (CID 108864271) is methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate is COC(=O)c1ccc(CN/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]methyl]benzoate?
The InChIKey is QDMYTYLVLVNGBI-VKAVYKQESA-N. The full InChI is InChI=1S/C19H25N5O3/c1-27-19(26)16-4-2-15(3-5-16)13-22-14-17(12-20)18(25)23-8-11-24-9-6-21-7-10-24/h2-5,14,21-22H,6-11,13H2,1H3,(H,23,25)/b17-14-.
What are the key properties of methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate?
methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate has a molecular weight of 371.44 g/mol, XLogP of -0.01, 8 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]methyl]benzoate is sourced from PubChem (CID 108864271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).