2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid

C13H17BrN2O3 — CID 114880146

IUPAC2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
SMILESCCN(c1cccc(Br)c1C(N)=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-4-16(13(2,3)12(18)19)9-7-5-6-8(14)10(9)11(15)17/h5-7H,4H2,1-3H3,(H2,15,17)(H,18,19)
InChIKeyKIZDFRCTGWXASR-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.24
Rot. Bonds5

About 2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid

2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid (PubChem CID 114880146) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
PubChem CID114880146
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
SMILESCCN(c1cccc(Br)c1C(N)=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-4-16(13(2,3)12(18)19)9-7-5-6-8(14)10(9)11(15)17/h5-7H,4H2,1-3H3,(H2,15,17)(H,18,19)
InChIKeyKIZDFRCTGWXASR-UHFFFAOYSA-N
XLogP2.24
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
CID 79513921
2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
CID 114880081
2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 114880155
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
CID 114999043
2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide
CID 114887491
3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid
CID 114880062
2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid
CID 114888148
2-[(1-amino-2-methylpropan-2-yl)amino]-6-bromobenzamide
CID 114884778
2-bromo-6-(dipropylamino)benzoic acid
CID 114888032
2-bromo-6-[piperidin-4-ylmethyl(propyl)amino]benzamide
CID 114884942
2-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
CID 103203753

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid (CID 114880146) is 2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid is CCN(c1cccc(Br)c1C(N)=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid?
The InChIKey is KIZDFRCTGWXASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-4-16(13(2,3)12(18)19)9-7-5-6-8(14)10(9)11(15)17/h5-7H,4H2,1-3H3,(H2,15,17)(H,18,19).
What are the key properties of 2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid?
2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 114880146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).