[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate

C19H18N2O5 — CID 7605088

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
SMILESCOc1ccccc1OCC(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H18N2O5/c1-24-16-4-2-3-5-17(16)25-13-19(23)26-12-18(22)21-15-8-6-14(7-9-15)10-11-20/h2-9H,10,12-13H2,1H3,(H,21,22)
InChIKeyKPXOLAQXIWVAOX-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.32
Rot. Bonds8

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate (PubChem CID 7605088) 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-(2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
PubChem CID7605088
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
SMILESCOc1ccccc1OCC(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H18N2O5/c1-24-16-4-2-3-5-17(16)25-13-19(23)26-12-18(22)21-15-8-6-14(7-9-15)10-11-20/h2-9H,10,12-13H2,1H3,(H,21,22)
InChIKeyKPXOLAQXIWVAOX-UHFFFAOYSA-N
XLogP2.32
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7629390
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330
[2-(4-butylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 2116755
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854141
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 8913003
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7605031
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 8941088
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7630502
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]-N-phenylbenzamide
CID 8866379
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 8957073

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate (CID 7605088) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate is COc1ccccc1OCC(=O)OCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate?
The InChIKey is KPXOLAQXIWVAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-24-16-4-2-3-5-17(16)25-13-19(23)26-12-18(22)21-15-8-6-14(7-9-15)10-11-20/h2-9H,10,12-13H2,1H3,(H,21,22).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate has a molecular weight of 354.36 g/mol, XLogP of 2.32, 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-(2-methoxyphenoxy)acetate is sourced from PubChem (CID 7605088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).