2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride

C13H20Cl2N2O2 — CID 18593173

IUPAC2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H18N2O2.2ClH/c16-13(17)11-15-8-6-14(7-9-15)10-12-4-2-1-3-5-12;;/h1-5H,6-11H2,(H,16,17);2*1H
InChIKeyPGASJMSZUPLNTH-UHFFFAOYSA-N
MW307.22 g/mol
LogP1.73
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride

2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride (PubChem CID 18593173) has the molecular formula C13H20Cl2N2O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride
PubChem CID18593173
Molecular FormulaC13H20Cl2N2O2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H18N2O2.2ClH/c16-13(17)11-15-8-6-14(7-9-15)10-12-4-2-1-3-5-12;;/h1-5H,6-11H2,(H,16,17);2*1H
InChIKeyPGASJMSZUPLNTH-UHFFFAOYSA-N
XLogP1.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride (CID 18593173) is 2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride is Cl.Cl.O=C(O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride?
The InChIKey is PGASJMSZUPLNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.2ClH/c16-13(17)11-15-8-6-14(7-9-15)10-12-4-2-1-3-5-12;;/h1-5H,6-11H2,(H,16,17);2*1H.
What are the key properties of 2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride?
2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride has a molecular weight of 307.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)acetic acid;dihydrochloride is sourced from PubChem (CID 18593173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).