methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate

C21H21N3O3 — CID 108850959

IUPACmethyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C21H21N3O3/c1-4-15-8-5-7-14(2)19(15)24-20(25)17(12-22)13-23-18-10-6-9-16(11-18)21(26)27-3/h5-11,13,23H,4H2,1-3H3,(H,24,25)/b17-13-
InChIKeyAFWMJRQQYBZTAZ-LGMDPLHJSA-N
MW363.42 g/mol
LogP3.80
Rot. Bonds6

About methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate

methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108850959) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108850959
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C21H21N3O3/c1-4-15-8-5-7-14(2)19(15)24-20(25)17(12-22)13-23-18-10-6-9-16(11-18)21(26)27-3/h5-11,13,23H,4H2,1-3H3,(H,24,25)/b17-13-
InChIKeyAFWMJRQQYBZTAZ-LGMDPLHJSA-N
XLogP3.80
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850867
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108850662
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850848
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850863
(Z)-3-(3-chloroanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849262
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(2-methoxyethylamino)prop-2-enamide
CID 108850681
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849446
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108860971
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(propylamino)prop-2-enamide
CID 108850646
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108850811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate (CID 108850959) is methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate is CCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is AFWMJRQQYBZTAZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-4-15-8-5-7-14(2)19(15)24-20(25)17(12-22)13-23-18-10-6-9-16(11-18)21(26)27-3/h5-11,13,23H,4H2,1-3H3,(H,24,25)/b17-13-.
What are the key properties of methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate?
methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108850959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).