[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C22H25NO6 — CID 4557651

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C22H25NO6/c1-14-6-7-15(2)17(10-14)23-20(24)13-29-21(25)9-8-16-11-18(26-3)22(28-5)19(12-16)27-4/h6-12H,13H2,1-5H3,(H,23,24)
InChIKeySNTJSXQZBOXQFX-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.52
Rot. Bonds8

About [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 4557651) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID4557651
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C22H25NO6/c1-14-6-7-15(2)17(10-14)23-20(24)13-29-21(25)9-8-16-11-18(26-3)22(28-5)19(12-16)27-4/h6-12H,13H2,1-5H3,(H,23,24)
InChIKeySNTJSXQZBOXQFX-UHFFFAOYSA-N
XLogP3.52
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823195
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2503702
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3645234
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508343
[2-(2-chloro-6-methylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 75539135
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551591
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823262

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 4557651) is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is SNTJSXQZBOXQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14-6-7-15(2)17(10-14)23-20(24)13-29-21(25)9-8-16-11-18(26-3)22(28-5)19(12-16)27-4/h6-12H,13H2,1-5H3,(H,23,24).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 399.44 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4557651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).