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

C18H16N4O3 — CID 108851572

IUPACmethyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1cccc(C)n1
InChIInChI=1S/C18H16N4O3/c1-12-6-5-9-16(21-12)20-11-13(10-19)17(23)22-15-8-4-3-7-14(15)18(24)25-2/h3-9,11H,1-2H3,(H,20,21)(H,22,23)/b13-11-
InChIKeyONHSEFDSLJDXSE-QBFSEMIESA-N
MW336.35 g/mol
LogP2.63
Rot. Bonds5

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

methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate (PubChem CID 108851572) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate
PubChem CID108851572
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1cccc(C)n1
InChIInChI=1S/C18H16N4O3/c1-12-6-5-9-16(21-12)20-11-13(10-19)17(23)22-15-8-4-3-7-14(15)18(24)25-2/h3-9,11H,1-2H3,(H,20,21)(H,22,23)/b13-11-
InChIKeyONHSEFDSLJDXSE-QBFSEMIESA-N
XLogP2.63
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.63
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

methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381
methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
CID 108851617
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851472
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849707
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108860839
methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851610
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate
CID 108851620
methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate (CID 108851572) is methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1cccc(C)n1.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate?
The InChIKey is ONHSEFDSLJDXSE-QBFSEMIESA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-6-5-9-16(21-12)20-11-13(10-19)17(23)22-15-8-4-3-7-14(15)18(24)25-2/h3-9,11H,1-2H3,(H,20,21)(H,22,23)/b13-11-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate has a molecular weight of 336.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).