3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid

C14H18BrN3O3 — CID 106021324

IUPAC3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
SMILESCN1CCCC1CNC(=O)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H18BrN3O3/c1-18-4-2-3-12(18)8-16-14(21)17-11-6-9(13(19)20)5-10(15)7-11/h5-7,12H,2-4,8H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyADDXVCOFBHNKTP-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.36
Rot. Bonds4

About 3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid

3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106021324) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID106021324
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
SMILESCN1CCCC1CNC(=O)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H18BrN3O3/c1-18-4-2-3-12(18)8-16-14(21)17-11-6-9(13(19)20)5-10(15)7-11/h5-7,12H,2-4,8H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyADDXVCOFBHNKTP-UHFFFAOYSA-N
XLogP2.36
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021097
5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106020904
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea
CID 95141083
5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61183183
1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 10122790
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 94800617
2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid
CID 114137834
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021158
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
CID 94776898
4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
CID 114138158
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106020866
1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea
CID 95155114

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid (CID 106021324) is 3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid is CN1CCCC1CNC(=O)Nc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is ADDXVCOFBHNKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-18-4-2-3-12(18)8-16-14(21)17-11-6-9(13(19)20)5-10(15)7-11/h5-7,12H,2-4,8H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid?
3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106021324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).