4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid

C19H22N2O2 — CID 53414062

IUPAC4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCNCC2Cc2ccccc2)cc1
InChIInChI=1S/C19H22N2O2/c22-19(23)17-8-6-16(7-9-17)14-21-11-10-20-13-18(21)12-15-4-2-1-3-5-15/h1-9,18,20H,10-14H2,(H,22,23)
InChIKeyFHVVJDONCVYTJI-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.40
Rot. Bonds5

About 4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid

4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 53414062) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
PubChem CID53414062
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCNCC2Cc2ccccc2)cc1
InChIInChI=1S/C19H22N2O2/c22-19(23)17-8-6-16(7-9-17)14-21-11-10-20-13-18(21)12-15-4-2-1-3-5-15/h1-9,18,20H,10-14H2,(H,22,23)
InChIKeyFHVVJDONCVYTJI-UHFFFAOYSA-N
XLogP2.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid (CID 53414062) is 4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCNCC2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is FHVVJDONCVYTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-19(23)17-8-6-16(7-9-17)14-21-11-10-20-13-18(21)12-15-4-2-1-3-5-15/h1-9,18,20H,10-14H2,(H,22,23).
What are the key properties of 4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid?
4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 310.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 53414062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).