[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate

C19H18N2O5 — CID 8872111

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1OC
InChIInChI=1S/C19H18N2O5/c1-24-16-5-3-4-15(18(16)25-2)19(23)26-12-17(22)21-14-8-6-13(7-9-14)10-11-20/h3-9H,10,12H2,1-2H3,(H,21,22)
InChIKeyHENJAQDMNRPWTD-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.57
Rot. Bonds7

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 8872111) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID8872111
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1OC
InChIInChI=1S/C19H18N2O5/c1-24-16-5-3-4-15(18(16)25-2)19(23)26-12-17(22)21-14-8-6-13(7-9-14)10-11-20/h3-9H,10,12H2,1-2H3,(H,21,22)
InChIKeyHENJAQDMNRPWTD-UHFFFAOYSA-N
XLogP2.57
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503716
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7605088
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726160
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522313
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 8859744
[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596149

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate (CID 8872111) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1OC.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is HENJAQDMNRPWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-24-16-5-3-4-15(18(16)25-2)19(23)26-12-17(22)21-14-8-6-13(7-9-14)10-11-20/h3-9H,10,12H2,1-2H3,(H,21,22).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 354.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 8872111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).