[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C23H22N2O5 — CID 8881049

IUPAC[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)/C(C#N)=C/c1ccc(C)cc1
InChIInChI=1S/C23H22N2O5/c1-3-25(13-18-8-9-20-21(11-18)30-15-29-20)22(26)14-28-23(27)19(12-24)10-17-6-4-16(2)5-7-17/h4-11H,3,13-15H2,1-2H3/b19-10+
InChIKeyKZCWIAITJXBNIL-VXLYETTFSA-N
MW406.44 g/mol
LogP3.22
Rot. Bonds7

About [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8881049) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID8881049
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)/C(C#N)=C/c1ccc(C)cc1
InChIInChI=1S/C23H22N2O5/c1-3-25(13-18-8-9-20-21(11-18)30-15-29-20)22(26)14-28-23(27)19(12-24)10-17-6-4-16(2)5-7-17/h4-11H,3,13-15H2,1-2H3/b19-10+
InChIKeyKZCWIAITJXBNIL-VXLYETTFSA-N
XLogP3.22
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2369689
[2-(N-ethylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2358254
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884568
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018605
3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 3584733
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008596
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510323
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199745
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847613
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511688
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 8881049) is [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)/C(C#N)=C/c1ccc(C)cc1.
What is the InChIKey of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is KZCWIAITJXBNIL-VXLYETTFSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-25(13-18-8-9-20-21(11-18)30-15-29-20)22(26)14-28-23(27)19(12-24)10-17-6-4-16(2)5-7-17/h4-11H,3,13-15H2,1-2H3/b19-10+.
What are the key properties of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8881049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).