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

C20H25N3O2 — CID 11602524

IUPAC4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C20H25N3O2/c1-22-11-13-23(14-12-22)17-7-8-18(20(24)25)19(15-17)21-10-9-16-5-3-2-4-6-16/h2-8,15,21H,9-14H2,1H3,(H,24,25)
InChIKeyMDIHEDNCIGRDGU-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.79
Rot. Bonds6

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

4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid (PubChem CID 11602524) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid
PubChem CID11602524
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C20H25N3O2/c1-22-11-13-23(14-12-22)17-7-8-18(20(24)25)19(15-17)21-10-9-16-5-3-2-4-6-16/h2-8,15,21H,9-14H2,1H3,(H,24,25)
InChIKeyMDIHEDNCIGRDGU-UHFFFAOYSA-N
XLogP2.79
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid (CID 11602524) is 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid is CN1CCN(c2ccc(C(=O)O)c(NCCc3ccccc3)c2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid?
The InChIKey is MDIHEDNCIGRDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22-11-13-23(14-12-22)17-7-8-18(20(24)25)19(15-17)21-10-9-16-5-3-2-4-6-16/h2-8,15,21H,9-14H2,1H3,(H,24,25).
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid?
4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 2.79, 6 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)-2-(2-phenylethylamino)benzoic acid is sourced from PubChem (CID 11602524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).