[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

C19H21NO6 — CID 2335043

IUPAC[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C19H21NO6/c1-23-15-10-9-14(17(24-2)18(15)25-3)19(22)26-12-16(21)20-11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyXCLRLWIWKLBLOH-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.19
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 2335043) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID2335043
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C19H21NO6/c1-23-15-10-9-14(17(24-2)18(15)25-3)19(22)26-12-16(21)20-11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyXCLRLWIWKLBLOH-UHFFFAOYSA-N
XLogP2.19
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 2,3,4-trimethoxybenzoate
CID 7976840
[2-(benzylamino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586819
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2,3,4-trimethoxybenzoate
CID 7758365
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197908
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197876
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335947
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[2-(tert-butylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758376
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2338039
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2587537

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 2335043) is [2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NCc2ccccc2)c(OC)c1OC.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is XCLRLWIWKLBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-23-15-10-9-14(17(24-2)18(15)25-3)19(22)26-12-16(21)20-11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 359.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 2335043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).