4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid

C13H17N3O3 — CID 83023034

IUPAC4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid
SMILESCN1CCN(NC(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C13H17N3O3/c1-15-6-8-16(9-7-15)14-12(17)10-2-4-11(5-3-10)13(18)19/h2-5H,6-9H2,1H3,(H,14,17)(H,18,19)
InChIKeyMSYMCAVMWVWRKX-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.28
Rot. Bonds3

About 4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid

4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid (PubChem CID 83023034) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid
PubChem CID83023034
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid
SMILESCN1CCN(NC(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C13H17N3O3/c1-15-6-8-16(9-7-15)14-12(17)10-2-4-11(5-3-10)13(18)19/h2-5H,6-9H2,1H3,(H,14,17)(H,18,19)
InChIKeyMSYMCAVMWVWRKX-UHFFFAOYSA-N
XLogP0.28
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 4605350
4-(methoxymethyl)-N-(4-methylpiperazin-1-yl)benzamide
CID 9205030
3-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 872229
4-[methoxy(methyl)sulfamoyl]-N-(4-methylpiperazin-1-yl)benzamide
CID 9205648
N-[4-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 9205772
3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid
CID 166394149
benzoic acid;1,4-dimethylpiperazine
CID 166460840
4-tert-butyl-N-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]benzamide
CID 9205104
N-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydroindole-5-carboxamide
CID 102712665
N-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 83015501
N-cyclopropyl-4-methyl-3-[4-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]benzamide
CID 69315179
N-(4-methylpiperazin-1-yl)-4-(naphthalen-2-yloxymethyl)benzamide
CID 19578268

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid (CID 83023034) is 4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid is CN1CCN(NC(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid?
The InChIKey is MSYMCAVMWVWRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-15-6-8-16(9-7-15)14-12(17)10-2-4-11(5-3-10)13(18)19/h2-5H,6-9H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid?
4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 83023034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).