2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid

C16H19BrN2O4 — CID 120974436

IUPAC2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C16H19BrN2O4/c1-9-7-10(17)3-6-13(9)18-14(20)8-19(2)15(21)11-4-5-12(11)16(22)23/h3,6-7,11-12H,4-5,8H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyHOKSPQUISJLAPP-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.27
Rot. Bonds5

About 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974436) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974436
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C16H19BrN2O4/c1-9-7-10(17)3-6-13(9)18-14(20)8-19(2)15(21)11-4-5-12(11)16(22)23/h3,6-7,11-12H,4-5,8H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyHOKSPQUISJLAPP-UHFFFAOYSA-N
XLogP2.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
CID 97339413
2-[acetyl(cyclopropyl)amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 113158463
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-methylacetamide
CID 8539797
1-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 119684846
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylmorpholine-2-carboxamide;hydrochloride
CID 119684877
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylmorpholine-3-carboxamide;hydrochloride
CID 119684849
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62821107
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
N-(4-bromo-2-methylphenyl)-2-[methyl(pyrrolidin-3-yl)amino]acetamide;hydrochloride
CID 119922743
3-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylpropanamide
CID 16583098

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120974436) is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is HOKSPQUISJLAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-9-7-10(17)3-6-13(9)18-14(20)8-19(2)15(21)11-4-5-12(11)16(22)23/h3,6-7,11-12H,4-5,8H2,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 383.24 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).