2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid

C13H18BrN3O3 — CID 107424804

IUPAC2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
SMILESCN(C)CCN(CC(=O)O)c1ccc(C(N)=O)c(Br)c1
InChIInChI=1S/C13H18BrN3O3/c1-16(2)5-6-17(8-12(18)19)9-3-4-10(13(15)20)11(14)7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20)(H,18,19)
InChIKeyIMSKADLRQLZMIZ-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.00
Rot. Bonds7

About 2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid

2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid (PubChem CID 107424804) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
PubChem CID107424804
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
SMILESCN(C)CCN(CC(=O)O)c1ccc(C(N)=O)c(Br)c1
InChIInChI=1S/C13H18BrN3O3/c1-16(2)5-6-17(8-12(18)19)9-3-4-10(13(15)20)11(14)7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20)(H,18,19)
InChIKeyIMSKADLRQLZMIZ-UHFFFAOYSA-N
XLogP1.00
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid?
The IUPAC name of 2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid (CID 107424804) is 2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid is CN(C)CCN(CC(=O)O)c1ccc(C(N)=O)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid?
The InChIKey is IMSKADLRQLZMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-16(2)5-6-17(8-12(18)19)9-3-4-10(13(15)20)11(14)7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20)(H,18,19).
What are the key properties of 2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid?
2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid has a molecular weight of 344.21 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid is sourced from PubChem (CID 107424804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).