[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

C14H18N2O7 — CID 9201461

IUPAC[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCC(N)=O)cc(OC)c1OC
InChIInChI=1S/C14H18N2O7/c1-20-9-4-8(5-10(21-2)13(9)22-3)14(19)23-7-12(18)16-6-11(15)17/h4-5H,6-7H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeySKFMJFWSLCMCET-UHFFFAOYSA-N
MW326.31 g/mol
LogP-0.53
Rot. Bonds8

About [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 9201461) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID9201461
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCC(N)=O)cc(OC)c1OC
InChIInChI=1S/C14H18N2O7/c1-20-9-4-8(5-10(21-2)13(9)22-3)14(19)23-7-12(18)16-6-11(15)17/h4-5H,6-7H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeySKFMJFWSLCMCET-UHFFFAOYSA-N
XLogP-0.53
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197908
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013174
[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 18074008
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201468
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201445
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201449

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 9201461) is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)NCC(N)=O)cc(OC)c1OC.
What is the InChIKey of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is SKFMJFWSLCMCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-20-9-4-8(5-10(21-2)13(9)22-3)14(19)23-7-12(18)16-6-11(15)17/h4-5H,6-7H2,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 326.31 g/mol, XLogP of -0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 9201461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).