2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid

C20H24N2O2 — CID 67612586

IUPAC2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid
SMILESCN1CCN(CC(c2ccccc2)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C20H24N2O2/c1-21-11-13-22(14-12-21)15-19(16-7-3-2-4-8-16)17-9-5-6-10-18(17)20(23)24/h2-10,19H,11-15H2,1H3,(H,23,24)
InChIKeyOROMDAFHJHCBHN-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.76
Rot. Bonds5

About 2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid

2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid (PubChem CID 67612586) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid
PubChem CID67612586
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid
SMILESCN1CCN(CC(c2ccccc2)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C20H24N2O2/c1-21-11-13-22(14-12-21)15-19(16-7-3-2-4-8-16)17-9-5-6-10-18(17)20(23)24/h2-10,19H,11-15H2,1H3,(H,23,24)
InChIKeyOROMDAFHJHCBHN-UHFFFAOYSA-N
XLogP2.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-phenylbutyl)benzoic acid
CID 118163861
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190
N,N-dimethyl-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 143114177
2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid
CID 71606430
(2S)-3-(4-methylpiperazin-1-yl)-2-phenylpropan-1-amine
CID 93102230
2-[1-(4-methylpiperazin-1-yl)propan-2-yl]phenol
CID 115040340
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 95267786
3-(4-methylpiperazin-1-yl)-2-phenylpropanimidamide
CID 64536264
3-amino-2-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
CID 119902468
(2R)-1-(4-methylpiperazin-1-yl)-3-[(2R)-2-phenylpropoxy]propan-2-ol
CID 7393596
4-(4-methylpiperazin-1-yl)-2-phenylbutanamide
CID 54530571
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid (CID 67612586) is 2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid is CN1CCN(CC(c2ccccc2)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid?
The InChIKey is OROMDAFHJHCBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-21-11-13-22(14-12-21)15-19(16-7-3-2-4-8-16)17-9-5-6-10-18(17)20(23)24/h2-10,19H,11-15H2,1H3,(H,23,24).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid?
2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid has a molecular weight of 324.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid is sourced from PubChem (CID 67612586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).