3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid

C20H25N3O2 — CID 174587698

IUPAC3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(CCc3ccccc3)c2N)CC1
InChIInChI=1S/C20H25N3O2/c1-22-11-13-23(14-12-22)18-10-9-17(20(24)25)16(19(18)21)8-7-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-14,21H2,1H3,(H,24,25)
InChIKeyPSNFYZVDXMOASX-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.50
Rot. Bonds5

About 3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid

3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid (PubChem CID 174587698) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid
PubChem CID174587698
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(CCc3ccccc3)c2N)CC1
InChIInChI=1S/C20H25N3O2/c1-22-11-13-23(14-12-22)18-10-9-17(20(24)25)16(19(18)21)8-7-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-14,21H2,1H3,(H,24,25)
InChIKeyPSNFYZVDXMOASX-UHFFFAOYSA-N
XLogP2.50
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid?
The IUPAC name of 3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid (CID 174587698) is 3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid?
The canonical SMILES for 3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid is CN1CCN(c2ccc(C(=O)O)c(CCc3ccccc3)c2N)CC1.
What is the InChIKey of 3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid?
The InChIKey is PSNFYZVDXMOASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22-11-13-23(14-12-22)18-10-9-17(20(24)25)16(19(18)21)8-7-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-14,21H2,1H3,(H,24,25).
What are the key properties of 3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid?
3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methylpiperazin-1-yl)-2-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 174587698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).