3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid

C14H19N3O3 — CID 162643847

IUPAC3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
SMILESCN1CCN(CC(=O)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H19N3O3/c1-16-5-7-17(8-6-16)10-13(18)15-12-4-2-3-11(9-12)14(19)20/h2-4,9H,5-8,10H2,1H3,(H,15,18)(H,19,20)
InChIKeyBSOGLGNMRKIABA-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.57
Rot. Bonds4

About 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid

3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid (PubChem CID 162643847) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
PubChem CID162643847
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
SMILESCN1CCN(CC(=O)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H19N3O3/c1-16-5-7-17(8-6-16)10-13(18)15-12-4-2-3-11(9-12)14(19)20/h2-4,9H,5-8,10H2,1H3,(H,15,18)(H,19,20)
InChIKeyBSOGLGNMRKIABA-UHFFFAOYSA-N
XLogP0.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid (CID 162643847) is 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid is CN1CCN(CC(=O)Nc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid?
The InChIKey is BSOGLGNMRKIABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-5-7-17(8-6-16)10-13(18)15-12-4-2-3-11(9-12)14(19)20/h2-4,9H,5-8,10H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid?
3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 162643847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).