3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid

C14H18BrN3O3 — CID 63113652

IUPAC3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCN1CCCC1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H18BrN3O3/c15-11-5-3-4-10(13(19)20)12(11)17-14(21)16-6-9-18-7-1-2-8-18/h3-5H,1-2,6-9H2,(H,19,20)(H2,16,17,21)
InChIKeyJBLMSRQBPKWEBD-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.36
Rot. Bonds5

About 3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid

3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid (PubChem CID 63113652) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
PubChem CID63113652
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCN1CCCC1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H18BrN3O3/c15-11-5-3-4-10(13(19)20)12(11)17-14(21)16-6-9-18-7-1-2-8-18/h3-5H,1-2,6-9H2,(H,19,20)(H2,16,17,21)
InChIKeyJBLMSRQBPKWEBD-UHFFFAOYSA-N
XLogP2.36
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

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3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid
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3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430532
1-(2-bromophenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
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2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate
CID 21152769
2-[2-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]acetic acid
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3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid
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3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
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1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid (CID 63113652) is 3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid is O=C(NCCN1CCCC1)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid?
The InChIKey is JBLMSRQBPKWEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c15-11-5-3-4-10(13(19)20)12(11)17-14(21)16-6-9-18-7-1-2-8-18/h3-5H,1-2,6-9H2,(H,19,20)(H2,16,17,21).
What are the key properties of 3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid?
3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63113652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).