[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C22H25NO6 — CID 2370907

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H25NO6/c1-23(14-16-8-6-5-7-9-16)20(24)15-29-21(25)11-10-17-12-18(26-2)22(28-4)19(13-17)27-3/h5-13H,14-15H2,1-4H3/b11-10+
InChIKeyJPEHNNBDJIVKEL-ZHACJKMWSA-N
MW399.44 g/mol
LogP2.93
Rot. Bonds9

About [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 2370907) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID2370907
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H25NO6/c1-23(14-16-8-6-5-7-9-16)20(24)15-29-21(25)11-10-17-12-18(26-2)22(28-4)19(13-17)27-3/h5-13H,14-15H2,1-4H3/b11-10+
InChIKeyJPEHNNBDJIVKEL-ZHACJKMWSA-N
XLogP2.93
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 2370907) is [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is JPEHNNBDJIVKEL-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H25NO6/c1-23(14-16-8-6-5-7-9-16)20(24)15-29-21(25)11-10-17-12-18(26-2)22(28-4)19(13-17)27-3/h5-13H,14-15H2,1-4H3/b11-10+.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 399.44 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2370907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).