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

C14H18ClNO5 — CID 17497937

IUPAC[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCCCNC(=O)COC(=O)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C14H18ClNO5/c1-4-5-16-12(17)8-21-14(18)9-6-10(15)13(20-3)11(7-9)19-2/h6-7H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyIWRRIAUICYFHAX-UHFFFAOYSA-N
MW315.75 g/mol
LogP2.04
Rot. Bonds7

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

[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 17497937) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID17497937
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCCCNC(=O)COC(=O)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C14H18ClNO5/c1-4-5-16-12(17)8-21-14(18)9-6-10(15)13(20-3)11(7-9)19-2/h6-7H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyIWRRIAUICYFHAX-UHFFFAOYSA-N
XLogP2.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054
[2-oxo-2-(propylamino)ethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 7684165
[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8952490
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499701
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513424
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7362805
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499672
[2-(4-carbamoylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499683

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate (CID 17497937) is [2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate is CCCNC(=O)COC(=O)c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is IWRRIAUICYFHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-4-5-16-12(17)8-21-14(18)9-6-10(15)13(20-3)11(7-9)19-2/h6-7H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 315.75 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 17497937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).