methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate

C21H21N5O3 — CID 108851700

IUPACmethyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H21N5O3/c1-29-21(28)17-6-2-3-7-18(17)24-20(27)16(14-22)15-25-10-12-26(13-11-25)19-8-4-5-9-23-19/h2-9,15H,10-13H2,1H3,(H,24,27)/b16-15-
InChIKeyHKDISNATNRPBLW-NXVVXOECSA-N
MW391.43 g/mol
LogP2.04
Rot. Bonds5

About methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate (PubChem CID 108851700) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
PubChem CID108851700
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H21N5O3/c1-29-21(28)17-6-2-3-7-18(17)24-20(27)16(14-22)15-25-10-12-26(13-11-25)19-8-4-5-9-23-19/h2-9,15H,10-13H2,1H3,(H,24,27)/b16-15-
InChIKeyHKDISNATNRPBLW-NXVVXOECSA-N
XLogP2.04
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
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 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821589
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-(5-hydroxynaphthalen-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843125
methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851661
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108827151
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821538
methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate
CID 108851658
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108818827
methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851431
ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate (CID 108851700) is methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2ccccn2)CC1.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is HKDISNATNRPBLW-NXVVXOECSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-29-21(28)17-6-2-3-7-18(17)24-20(27)16(14-22)15-25-10-12-26(13-11-25)19-8-4-5-9-23-19/h2-9,15H,10-13H2,1H3,(H,24,27)/b16-15-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).