[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

C16H19BrN2O6 — CID 18777292

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cc(Br)c(OCC)c(OC)c1
InChIInChI=1S/C16H19BrN2O6/c1-4-6-18-16(22)19-13(20)9-25-15(21)10-7-11(17)14(24-5-2)12(8-10)23-3/h4,7-8H,1,5-6,9H2,2-3H3,(H2,18,19,20,22)
InChIKeyYTAVAKZSENRISF-UHFFFAOYSA-N
MW415.24 g/mol
LogP2.03
Rot. Bonds8

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 18777292) has the molecular formula C16H19BrN2O6 and a molecular weight of 415.24 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID18777292
Molecular FormulaC16H19BrN2O6
Molecular Weight415.24 g/mol
Exact Mass414.04
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cc(Br)c(OCC)c(OC)c1
InChIInChI=1S/C16H19BrN2O6/c1-4-6-18-16(22)19-13(20)9-25-15(21)10-7-11(17)14(24-5-2)12(8-10)23-3/h4,7-8H,1,5-6,9H2,2-3H3,(H2,18,19,20,22)
InChIKeyYTAVAKZSENRISF-UHFFFAOYSA-N
XLogP2.03
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863456
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634730
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848079
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253748
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35862454
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7456674
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 18777292) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is C=CCNC(=O)NC(=O)COC(=O)c1cc(Br)c(OCC)c(OC)c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is YTAVAKZSENRISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O6/c1-4-6-18-16(22)19-13(20)9-25-15(21)10-7-11(17)14(24-5-2)12(8-10)23-3/h4,7-8H,1,5-6,9H2,2-3H3,(H2,18,19,20,22).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 415.24 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 18777292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).