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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Related Compounds

2-[2-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
CID 107425014
2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid
CID 107424920
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzenecarboximidamide
CID 107279228
2-(3,4-dibromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053150
4-[(3-amino-4-methylpentyl)-methylamino]-2-bromobenzamide
CID 107280889
4-[(4-aminophenyl)methyl-methylamino]-2-bromobenzamide
CID 107281144
2-(4-carbamoyl-3-chloro-N-methylanilino)acetic acid
CID 62944660
2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
CID 107277610
4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
CID 107277439
2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid
CID 79263379
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid
CID 104500469
2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879

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).