[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

C20H20N2O5 — CID 7630502

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)ccc1OC
InChIInChI=1S/C20H20N2O5/c1-3-26-18-12-15(6-9-17(18)25-2)20(24)27-13-19(23)22-16-7-4-14(5-8-16)10-11-21/h4-9,12H,3,10,13H2,1-2H3,(H,22,23)
InChIKeyIAWJSFIITLOZKN-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.96
Rot. Bonds8

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 7630502) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID7630502
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)ccc1OC
InChIInChI=1S/C20H20N2O5/c1-3-26-18-12-15(6-9-17(18)25-2)20(24)27-13-19(23)22-16-7-4-14(5-8-16)10-11-21/h4-9,12H,3,10,13H2,1-2H3,(H,22,23)
InChIKeyIAWJSFIITLOZKN-UHFFFAOYSA-N
XLogP2.96
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125242
dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 29458941
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7416061
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7605088
[2-(4-ethylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991360

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (CID 7630502) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)ccc1OC.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is IAWJSFIITLOZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-26-18-12-15(6-9-17(18)25-2)20(24)27-13-19(23)22-16-7-4-14(5-8-16)10-11-21/h4-9,12H,3,10,13H2,1-2H3,(H,22,23).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 368.39 g/mol, XLogP of 2.96, 8 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-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7630502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).