[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

C14H17BrN2O6 — CID 8848070

IUPAC[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)NCC(N)=O)cc1OC
InChIInChI=1S/C14H17BrN2O6/c1-3-22-13-9(15)4-8(5-10(13)21-2)14(20)23-7-12(19)17-6-11(16)18/h4-5H,3,6-7H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyDPGWMSXBCOSCCQ-UHFFFAOYSA-N
MW389.20 g/mol
LogP0.61
Rot. Bonds8

About [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 8848070) has the molecular formula C14H17BrN2O6 and a molecular weight of 389.20 g/mol. Its IUPAC name is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID8848070
Molecular FormulaC14H17BrN2O6
Molecular Weight389.20 g/mol
Exact Mass388.03
IUPAC Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)NCC(N)=O)cc1OC
InChIInChI=1S/C14H17BrN2O6/c1-3-22-13-9(15)4-8(5-10(13)21-2)14(20)23-7-12(19)17-6-11(16)18/h4-5H,3,6-7H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyDPGWMSXBCOSCCQ-UHFFFAOYSA-N
XLogP0.61
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201461
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634730
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848079
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7456674
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 18777292
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557938
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 42091719
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446
[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 3269803

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 8848070) is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCC(=O)NCC(N)=O)cc1OC.
What is the InChIKey of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is DPGWMSXBCOSCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O6/c1-3-22-13-9(15)4-8(5-10(13)21-2)14(20)23-7-12(19)17-6-11(16)18/h4-5H,3,6-7H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 389.20 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 8848070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).