[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate

C19H18N2O5 — CID 8872463

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C19H18N2O5/c1-24-16-9-14(10-17(11-16)25-2)19(23)26-12-18(22)21-15-5-3-13(4-6-15)7-8-20/h3-6,9-11H,7,12H2,1-2H3,(H,21,22)
InChIKeyCVKYJHCFEXYKIV-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.57
Rot. Bonds7

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 8872463) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID8872463
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C19H18N2O5/c1-24-16-9-14(10-17(11-16)25-2)19(23)26-12-18(22)21-15-5-3-13(4-6-15)7-8-20/h3-6,9-11H,7,12H2,1-2H3,(H,21,22)
InChIKeyCVKYJHCFEXYKIV-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-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7626424
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7630502
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727286
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727333
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7604448
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8938666
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7628986
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate (CID 8872463) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is CVKYJHCFEXYKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-24-16-9-14(10-17(11-16)25-2)19(23)26-12-18(22)21-15-5-3-13(4-6-15)7-8-20/h3-6,9-11H,7,12H2,1-2H3,(H,21,22).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-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] 3,5-dimethoxybenzoate is sourced from PubChem (CID 8872463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).