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

C20H20N2O5 — CID 7604330

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2ccc(CC#N)cc2)cc1OC
InChIInChI=1S/C20H20N2O5/c1-25-17-8-5-15(11-18(17)26-2)12-20(24)27-13-19(23)22-16-6-3-14(4-7-16)9-10-21/h3-8,11H,9,12-13H2,1-2H3,(H,22,23)
InChIKeyPOMKBAVGZKYMOC-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.49
Rot. Bonds8

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

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 7604330) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID7604330
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2ccc(CC#N)cc2)cc1OC
InChIInChI=1S/C20H20N2O5/c1-25-17-8-5-15(11-18(17)26-2)12-20(24)27-13-19(23)22-16-6-3-14(4-7-16)9-10-21/h3-8,11H,9,12-13H2,1-2H3,(H,22,23)
InChIKeyPOMKBAVGZKYMOC-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968961
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766635
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7605088
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 8871895
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823029
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7629390
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7630502
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 55314759
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
2-(2-bromo-4,5-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261034

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 7604330) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)Nc2ccc(CC#N)cc2)cc1OC.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is POMKBAVGZKYMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-25-17-8-5-15(11-18(17)26-2)12-20(24)27-13-19(23)22-16-6-3-14(4-7-16)9-10-21/h3-8,11H,9,12-13H2,1-2H3,(H,22,23).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 368.39 g/mol, XLogP of 2.49, 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] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 7604330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).