2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid

C19H23N3O2 — CID 11709613

IUPAC2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C19H23N3O2/c1-21-9-11-22(12-10-21)16-7-8-17(19(23)24)18(13-16)20-14-15-5-3-2-4-6-15/h2-8,13,20H,9-12,14H2,1H3,(H,23,24)
InChIKeyWFZFZXACWWMWPM-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.75
Rot. Bonds5

About 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid

2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 11709613) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID11709613
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C19H23N3O2/c1-21-9-11-22(12-10-21)16-7-8-17(19(23)24)18(13-16)20-14-15-5-3-2-4-6-15/h2-8,13,20H,9-12,14H2,1H3,(H,23,24)
InChIKeyWFZFZXACWWMWPM-UHFFFAOYSA-N
XLogP2.75
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid (CID 11709613) is 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid is CN1CCN(c2ccc(C(=O)O)c(NCc3ccccc3)c2)CC1.
What is the InChIKey of 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is WFZFZXACWWMWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-21-9-11-22(12-10-21)16-7-8-17(19(23)24)18(13-16)20-14-15-5-3-2-4-6-15/h2-8,13,20H,9-12,14H2,1H3,(H,23,24).
What are the key properties of 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid?
2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 11709613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).