ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate

C19H18N4O3 — CID 108824012

IUPACethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\NCc2ccncc2)cc1
InChIInChI=1S/C19H18N4O3/c1-2-26-19(25)15-3-5-17(6-4-15)23-18(24)16(11-20)13-22-12-14-7-9-21-10-8-14/h3-10,13,22H,2,12H2,1H3,(H,23,24)/b16-13-
InChIKeyBKROJAWXMMLVCS-SSZFMOIBSA-N
MW350.38 g/mol
LogP2.39
Rot. Bonds7

About ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate (PubChem CID 108824012) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
PubChem CID108824012
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\NCc2ccncc2)cc1
InChIInChI=1S/C19H18N4O3/c1-2-26-19(25)15-3-5-17(6-4-15)23-18(24)16(11-20)13-22-12-14-7-9-21-10-8-14/h3-10,13,22H,2,12H2,1H3,(H,23,24)/b16-13-
InChIKeyBKROJAWXMMLVCS-SSZFMOIBSA-N
XLogP2.39
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.39
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'}

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Related Compounds

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108855605
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034
ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108824227
methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108855800
4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819164
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate
CID 108829786
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)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230
ethyl 4-[[(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824234
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate
CID 108823087
ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108824057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate (CID 108824012) is ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\NCc2ccncc2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate?
The InChIKey is BKROJAWXMMLVCS-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-26-19(25)15-3-5-17(6-4-15)23-18(24)16(11-20)13-22-12-14-7-9-21-10-8-14/h3-10,13,22H,2,12H2,1H3,(H,23,24)/b16-13-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate has a molecular weight of 350.38 g/mol, XLogP of 2.39, 7 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-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108824012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).