3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid

C15H21BrN2O3 — CID 102767285

IUPAC3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
SMILESCCN(CC(=O)NC(C)C)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-4-18(9-14(19)17-10(2)3)8-12-6-5-11(15(20)21)7-13(12)16/h5-7,10H,4,8-9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyUXIMIZHOSXJPPV-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.49
Rot. Bonds7

About 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid

3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid (PubChem CID 102767285) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
PubChem CID102767285
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
SMILESCCN(CC(=O)NC(C)C)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-4-18(9-14(19)17-10(2)3)8-12-6-5-11(15(20)21)7-13(12)16/h5-7,10H,4,8-9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyUXIMIZHOSXJPPV-UHFFFAOYSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 54941727
2-[(4-amino-2-fluorophenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 64769835
2-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 47117609
3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
CID 102767130
4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80727332
3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
CID 102768111
3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 102767267
2-[ethyl-[[4-(hydrazinecarbonyl)phenyl]methyl]amino]-N-propan-2-ylacetamide
CID 63584771
2-[ethyl-[2-(4-iodophenyl)-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 60679964
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
2-[ethyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylacetamide
CID 78791314
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid (CID 102767285) is 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid is CCN(CC(=O)NC(C)C)Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid?
The InChIKey is UXIMIZHOSXJPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-4-18(9-14(19)17-10(2)3)8-12-6-5-11(15(20)21)7-13(12)16/h5-7,10H,4,8-9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid?
3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid has a molecular weight of 357.25 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 102767285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).