4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid

C19H22N2O2 — CID 53414066

IUPAC4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCNC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C19H22N2O2/c22-19(23)17-8-6-16(7-9-17)13-21-11-10-20-18(14-21)12-15-4-2-1-3-5-15/h1-9,18,20H,10-14H2,(H,22,23)
InChIKeyBLBDFFJTVXCEGH-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.40
Rot. Bonds5

About 4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid

4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 53414066) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
PubChem CID53414066
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCNC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C19H22N2O2/c22-19(23)17-8-6-16(7-9-17)13-21-11-10-20-18(14-21)12-15-4-2-1-3-5-15/h1-9,18,20H,10-14H2,(H,22,23)
InChIKeyBLBDFFJTVXCEGH-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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Related Compounds

3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 146013000
1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile
CID 59325125
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244
2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 69056940
3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 82251351
3-benzyl-1-[(6-methyl-3-pyridinyl)methyl]piperazine
CID 64953194
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
3-benzyl-1-[(2-methylphenyl)methyl]piperazine
CID 64834107
4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid
CID 45073220
3-benzyl-1-(2-phenylethyl)piperazine
CID 64832904
(3R)-3-benzyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine;[(2R)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-phenylmethanone
CID 160679268

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid (CID 53414066) is 4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCNC(Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is BLBDFFJTVXCEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-19(23)17-8-6-16(7-9-17)13-21-11-10-20-18(14-21)12-15-4-2-1-3-5-15/h1-9,18,20H,10-14H2,(H,22,23).
What are the key properties of 4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid?
4-[(3-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-[(3-benzylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 53414066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).