3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride

C14H21Cl3N2O2 — CID 43810765

IUPAC3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN2O2.2ClH/c15-13-3-1-12(2-4-13)11-17-9-7-16(8-10-17)6-5-14(18)19;;/h1-4H,5-11H2,(H,18,19);2*1H
InChIKeyGFZQZOKLDCZVMS-UHFFFAOYSA-N
MW355.69 g/mol
LogP2.78
Rot. Bonds5

About 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride (PubChem CID 43810765) has the molecular formula C14H21Cl3N2O2 and a molecular weight of 355.69 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride
PubChem CID43810765
Molecular FormulaC14H21Cl3N2O2
Molecular Weight355.69 g/mol
Exact Mass354.07
IUPAC Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN2O2.2ClH/c15-13-3-1-12(2-4-13)11-17-9-7-16(8-10-17)6-5-14(18)19;;/h1-4H,5-11H2,(H,18,19);2*1H
InChIKeyGFZQZOKLDCZVMS-UHFFFAOYSA-N
XLogP2.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride (CID 43810765) is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride is Cl.Cl.O=C(O)CCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride?
The InChIKey is GFZQZOKLDCZVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2.2ClH/c15-13-3-1-12(2-4-13)11-17-9-7-16(8-10-17)6-5-14(18)19;;/h1-4H,5-11H2,(H,18,19);2*1H.
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride?
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride has a molecular weight of 355.69 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 43810765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).