[2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium

C13H17BrN3O4+ — CID 9252609

IUPAC[2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
SMILESCOC(=O)NC(=O)C[NH+](C)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C13H16BrN3O4/c1-17(8-12(19)16-13(20)21-2)7-11(18)15-10-6-4-3-5-9(10)14/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,19,20)/p+1
InChIKeyIUKQOHKDVAQCIW-UHFFFAOYSA-O
MW359.20 g/mol
LogP-0.22
Rot. Bonds5

About [2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium

[2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium (PubChem CID 9252609) has the molecular formula C13H17BrN3O4+ and a molecular weight of 359.20 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
PubChem CID9252609
Molecular FormulaC13H17BrN3O4+
Molecular Weight359.20 g/mol
Exact Mass358.04
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
SMILESCOC(=O)NC(=O)C[NH+](C)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C13H16BrN3O4/c1-17(8-12(19)16-13(20)21-2)7-11(18)15-10-6-4-3-5-9(10)14/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,19,20)/p+1
InChIKeyIUKQOHKDVAQCIW-UHFFFAOYSA-O
XLogP-0.22
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712106
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9252639
methyl N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]acetyl]carbamate
CID 9252610
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 9221931
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-chloroanilino)-2-oxoethyl]-methylazanium
CID 9252675
[2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799513
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
CID 8692910
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
N-(2-bromophenyl)butanamide
CID 732405
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8794472
[2-(methoxycarbonylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366371

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium (CID 9252609) is [2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium is COC(=O)NC(=O)C[NH+](C)CC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium?
The InChIKey is IUKQOHKDVAQCIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16BrN3O4/c1-17(8-12(19)16-13(20)21-2)7-11(18)15-10-6-4-3-5-9(10)14/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,19,20)/p+1.
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium?
[2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium has a molecular weight of 359.20 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9252609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).