[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C22H22N2O5 — CID 7629390

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c(OC)c1
InChIInChI=1S/C22H22N2O5/c1-3-4-17-7-10-19(20(13-17)27-2)28-15-22(26)29-14-21(25)24-18-8-5-16(6-9-18)11-12-23/h3-10,13H,11,14-15H2,1-2H3,(H,24,25)/b4-3+
InChIKeyQRQCOEOFBDOXJH-ONEGZZNKSA-N
MW394.43 g/mol
LogP3.36
Rot. Bonds9

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 7629390) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID7629390
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c(OC)c1
InChIInChI=1S/C22H22N2O5/c1-3-4-17-7-10-19(20(13-17)27-2)28-15-22(26)29-14-21(25)24-18-8-5-16(6-9-18)11-12-23/h3-10,13H,11,14-15H2,1-2H3,(H,24,25)/b4-3+
InChIKeyQRQCOEOFBDOXJH-ONEGZZNKSA-N
XLogP3.36
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate with MolForge

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907929
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7999544
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7605088
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 30034039
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907903
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907755
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 9314320
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18279710
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907900
N-(3-hydroxy-4-methoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7478740
methyl N-[4-[[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]methyl]phenyl]carbamate
CID 55732069

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 7629390) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c(OC)c1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is QRQCOEOFBDOXJH-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-4-17-7-10-19(20(13-17)27-2)28-15-22(26)29-14-21(25)24-18-8-5-16(6-9-18)11-12-23/h3-10,13H,11,14-15H2,1-2H3,(H,24,25)/b4-3+.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 394.43 g/mol, XLogP of 3.36, 9 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-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 7629390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).