[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate

C15H21NO6 — CID 2572054

IUPAC[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
SMILESCCCNC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H21NO6/c1-5-6-16-13(17)9-22-15(18)10-7-11(19-2)14(21-4)12(8-10)20-3/h7-8H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyLMAHTDBJVXYJHZ-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.40
Rot. Bonds8

About [2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate

[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 2572054) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
PubChem CID2572054
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
SMILESCCCNC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H21NO6/c1-5-6-16-13(17)9-22-15(18)10-7-11(19-2)14(21-4)12(8-10)20-3/h7-8H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyLMAHTDBJVXYJHZ-UHFFFAOYSA-N
XLogP1.40
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201461
[2-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044
[2-oxo-2-(propylamino)ethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 7684165
[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 18074008
[2-oxo-2-(propylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067051
[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
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013174
[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8952490

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate (CID 2572054) is [2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate is CCCNC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is LMAHTDBJVXYJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-5-6-16-13(17)9-22-15(18)10-7-11(19-2)14(21-4)12(8-10)20-3/h7-8H,5-6,9H2,1-4H3,(H,16,17).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate?
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 311.33 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2572054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).