4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid

C16H18N2O6 — CID 58794660

IUPAC4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid
SMILESCC(=O)c1cc(C(=O)N2CCN(C)CC2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C16H18N2O6/c1-9(19)10-7-11(13(16(23)24)8-12(10)15(21)22)14(20)18-5-3-17(2)4-6-18/h7-8H,3-6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyRFVSEZWAPQIWCH-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.67
Rot. Bonds4

About 4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid

4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid (PubChem CID 58794660) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid
PubChem CID58794660
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid
SMILESCC(=O)c1cc(C(=O)N2CCN(C)CC2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C16H18N2O6/c1-9(19)10-7-11(13(16(23)24)8-12(10)15(21)22)14(20)18-5-3-17(2)4-6-18/h7-8H,3-6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyRFVSEZWAPQIWCH-UHFFFAOYSA-N
XLogP0.67
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133
2-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetic acid
CID 114199768
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
(1,2-dimethyl-5-phenylpyrrol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 53016708
(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023
1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride
CID 3022126
[2-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 3364614
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid (CID 58794660) is 4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid is CC(=O)c1cc(C(=O)N2CCN(C)CC2)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid?
The InChIKey is RFVSEZWAPQIWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-9(19)10-7-11(13(16(23)24)8-12(10)15(21)22)14(20)18-5-3-17(2)4-6-18/h7-8H,3-6H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid?
4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58794660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).