2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid

C12H15BrN2O3 — CID 114880081

IUPAC2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1cccc(Br)c1C(N)=O
InChIInChI=1S/C12H15BrN2O3/c1-2-6-15(7-10(16)17)9-5-3-4-8(13)11(9)12(14)18/h3-5H,2,6-7H2,1H3,(H2,14,18)(H,16,17)
InChIKeyXKNCXYSXOJETLY-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.85
Rot. Bonds6

About 2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid

2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid (PubChem CID 114880081) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
PubChem CID114880081
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1cccc(Br)c1C(N)=O
InChIInChI=1S/C12H15BrN2O3/c1-2-6-15(7-10(16)17)9-5-3-4-8(13)11(9)12(14)18/h3-5H,2,6-7H2,1H3,(H2,14,18)(H,16,17)
InChIKeyXKNCXYSXOJETLY-UHFFFAOYSA-N
XLogP1.85
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 114880155
2-bromo-6-(dipropylamino)benzoic acid
CID 114888032
2-bromo-6-[piperidin-4-ylmethyl(propyl)amino]benzamide
CID 114884942
2-bromo-6-[propyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106619692
2-(2-carbamoyl-3-chloro-N-ethylanilino)acetic acid
CID 55079550
2-(2,3-dimethyl-N-propylanilino)acetic acid
CID 83560260
2-(2-methyl-N-propylanilino)acetic acid
CID 83559835
3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid
CID 114880062
2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 114880146
2-[(3-bromo-4-pyridinyl)-propylamino]acetic acid
CID 120965017
2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide
CID 114879596
2-(2-cyano-N-propylanilino)acetic acid
CID 61009108

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid?
The IUPAC name of 2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid (CID 114880081) is 2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid.
What is the SMILES notation for 2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid?
The canonical SMILES for 2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid is CCCN(CC(=O)O)c1cccc(Br)c1C(N)=O.
What is the InChIKey of 2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid?
The InChIKey is XKNCXYSXOJETLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-6-15(7-10(16)17)9-5-3-4-8(13)11(9)12(14)18/h3-5H,2,6-7H2,1H3,(H2,14,18)(H,16,17).
What are the key properties of 2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid?
2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid has a molecular weight of 315.17 g/mol, XLogP of 1.85, 6 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-propylanilino)acetic acid is sourced from PubChem (CID 114880081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).