3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid

C15H19BrN2O3 — CID 63113608

IUPAC3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCN(C(=O)Nc2c(Br)cccc2C(=O)O)C(C)C1
InChIInChI=1S/C15H19BrN2O3/c1-9-6-7-18(10(2)8-9)15(21)17-13-11(14(19)20)4-3-5-12(13)16/h3-5,9-10H,6-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyDZILXEBZLLVFCD-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.80
Rot. Bonds2

About 3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid

3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid (PubChem CID 63113608) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid
PubChem CID63113608
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCN(C(=O)Nc2c(Br)cccc2C(=O)O)C(C)C1
InChIInChI=1S/C15H19BrN2O3/c1-9-6-7-18(10(2)8-9)15(21)17-13-11(14(19)20)4-3-5-12(13)16/h3-5,9-10H,6-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyDZILXEBZLLVFCD-UHFFFAOYSA-N
XLogP3.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid (CID 63113608) is 3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid is CC1CCN(C(=O)Nc2c(Br)cccc2C(=O)O)C(C)C1.
What is the InChIKey of 3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
The InChIKey is DZILXEBZLLVFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9-6-7-18(10(2)8-9)15(21)17-13-11(14(19)20)4-3-5-12(13)16/h3-5,9-10H,6-8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63113608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).