5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid

C13H16BrN3O3 — CID 62074359

IUPAC5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2ccc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C13H16BrN3O3/c1-16-4-6-17(7-5-16)13(20)15-11-3-2-9(14)8-10(11)12(18)19/h2-3,8H,4-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyNUNBWIGEYQFNHU-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.93
Rot. Bonds2

About 5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid

5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 62074359) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
PubChem CID62074359
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2ccc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C13H16BrN3O3/c1-16-4-6-17(7-5-16)13(20)15-11-3-2-9(14)8-10(11)12(18)19/h2-3,8H,4-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyNUNBWIGEYQFNHU-UHFFFAOYSA-N
XLogP1.93
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 62074012
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
5-bromo-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074006
N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide
CID 163286324
4-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 115411987
5-bromo-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074188
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
CID 61200340
4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 79181856
2-[(4-ethylpiperazine-1-carbonyl)amino]-5-hydroxybenzoic acid
CID 61406321
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490
N-(2,4-dibromophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 56556433

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid (CID 62074359) is 5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid is CN1CCN(C(=O)Nc2ccc(Br)cc2C(=O)O)CC1.
What is the InChIKey of 5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is NUNBWIGEYQFNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-16-4-6-17(7-5-16)13(20)15-11-3-2-9(14)8-10(11)12(18)19/h2-3,8H,4-7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid?
5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 342.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 62074359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).