3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride

C19H23ClN2O2 — CID 146013000

IUPAC3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(CN2CCN[C@@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O2.ClH/c22-19(23)17-8-4-7-16(11-17)13-21-10-9-20-18(14-21)12-15-5-2-1-3-6-15;/h1-8,11,18,20H,9-10,12-14H2,(H,22,23);1H/t18-;/m0./s1
InChIKeyJVJOGVNLRORPPL-FERBBOLQSA-N
MW346.86 g/mol
LogP2.82
Rot. Bonds5

About 3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride

3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride (PubChem CID 146013000) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
PubChem CID146013000
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(CN2CCN[C@@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O2.ClH/c22-19(23)17-8-4-7-16(11-17)13-21-10-9-20-18(14-21)12-15-5-2-1-3-6-15;/h1-8,11,18,20H,9-10,12-14H2,(H,22,23);1H/t18-;/m0./s1
InChIKeyJVJOGVNLRORPPL-FERBBOLQSA-N
XLogP2.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid
CID 45072728
3-[(3-butylpiperazin-1-yl)methyl]benzoic acid
CID 44828715
1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440
methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 74889914
4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile
CID 59325125
3-benzyl-1-[(2-methylphenyl)methyl]piperazine
CID 64834107
3-benzyl-1-(2-phenylethyl)piperazine
CID 64832904
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
1-(3-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 75366058

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride (CID 146013000) is 3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(CN2CCN[C@@H](Cc3ccccc3)C2)c1.
What is the InChIKey of 3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride?
The InChIKey is JVJOGVNLRORPPL-FERBBOLQSA-N. The full InChI is InChI=1S/C19H22N2O2.ClH/c22-19(23)17-8-4-7-16(11-17)13-21-10-9-20-18(14-21)12-15-5-2-1-3-6-15;/h1-8,11,18,20H,9-10,12-14H2,(H,22,23);1H/t18-;/m0./s1.
What are the key properties of 3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride?
3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 146013000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).