3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid

C13H18BrN3O3 — CID 63113630

IUPAC3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
SMILESCCN(C)CCNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H18BrN3O3/c1-3-17(2)8-7-15-13(20)16-11-9(12(18)19)5-4-6-10(11)14/h4-6H,3,7-8H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyAIOZQVZJERNOFD-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.22
Rot. Bonds6

About 3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid

3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid (PubChem CID 63113630) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
PubChem CID63113630
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
SMILESCCN(C)CCNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H18BrN3O3/c1-3-17(2)8-7-15-13(20)16-11-9(12(18)19)5-4-6-10(11)14/h4-6H,3,7-8H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyAIOZQVZJERNOFD-UHFFFAOYSA-N
XLogP2.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid
CID 63113661
3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 63113662
2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 62636191
3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid
CID 63113132
3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 63113652
3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid
CID 106216130
3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943535
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2-hydroxybenzoic acid
CID 62635322
3-bromo-2-[[butyl(ethyl)carbamoyl]amino]benzoic acid
CID 63113130
3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430532
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 55097595
2-chloro-4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 62636703

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid?
The IUPAC name of 3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid (CID 63113630) is 3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid is CCN(C)CCNC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid?
The InChIKey is AIOZQVZJERNOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-3-17(2)8-7-15-13(20)16-11-9(12(18)19)5-4-6-10(11)14/h4-6H,3,7-8H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid?
3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63113630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).