ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate

C19H18N4O3 — CID 108824230

IUPACethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C)nc2)cc1
InChIInChI=1S/C19H18N4O3/c1-3-26-19(25)14-5-8-16(9-6-14)23-18(24)15(10-20)11-22-17-7-4-13(2)21-12-17/h4-9,11-12,22H,3H2,1-2H3,(H,23,24)/b15-11-
InChIKeyLHPXKHGXTMMYKS-PTNGSMBKSA-N
MW350.38 g/mol
LogP3.02
Rot. Bonds6

About ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate (PubChem CID 108824230) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
PubChem CID108824230
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C)nc2)cc1
InChIInChI=1S/C19H18N4O3/c1-3-26-19(25)14-5-8-16(9-6-14)23-18(24)15(10-20)11-22-17-7-4-13(2)21-12-17/h4-9,11-12,22H,3H2,1-2H3,(H,23,24)/b15-11-
InChIKeyLHPXKHGXTMMYKS-PTNGSMBKSA-N
XLogP3.02
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
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'}

Analyze ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]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
ethyl 4-[[(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824234
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
ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108824057
ethyl 4-[[(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824236
ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824235
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034
ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108824012
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate (CID 108824230) is ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C)nc2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate?
The InChIKey is LHPXKHGXTMMYKS-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-3-26-19(25)14-5-8-16(9-6-14)23-18(24)15(10-20)11-22-17-7-4-13(2)21-12-17/h4-9,11-12,22H,3H2,1-2H3,(H,23,24)/b15-11-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate has a molecular weight of 350.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108824230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).