4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride

C13H17ClN2O3 — CID 142705499

IUPAC4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
SMILESCN1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1.Cl
InChIInChI=1S/C13H16N2O3.ClH/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(5-3-10)13(17)18;/h2-5H,6-9H2,1H3,(H,17,18);1H
InChIKeyYZIRHYKXEYZDLP-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.19
Rot. Bonds2

About 4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride

4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride (PubChem CID 142705499) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
PubChem CID142705499
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
SMILESCN1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1.Cl
InChIInChI=1S/C13H16N2O3.ClH/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(5-3-10)13(17)18;/h2-5H,6-9H2,1H3,(H,17,18);1H
InChIKeyYZIRHYKXEYZDLP-UHFFFAOYSA-N
XLogP1.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylpiperazine-1-carbonyl)benzamide
CID 60645843
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]propan-1-one
CID 112721883
N-tert-butyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046120
4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid
CID 108782929
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975
(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
CID 123516187
benzoic acid;1,4-dimethylpiperazine
CID 166460840
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride?
The IUPAC name of 4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride (CID 142705499) is 4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride?
The canonical SMILES for 4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride is CN1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1.Cl.
What is the InChIKey of 4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride?
The InChIKey is YZIRHYKXEYZDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.ClH/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(5-3-10)13(17)18;/h2-5H,6-9H2,1H3,(H,17,18);1H.
What are the key properties of 4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride?
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride has a molecular weight of 284.74 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride is sourced from PubChem (CID 142705499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).