2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride

C19H23Cl3N2O2 — CID 68928581

IUPAC2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN2O2.2ClH/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24;;/h1-9,19H,10-14H2,(H,23,24);2*1H
InChIKeyLSPZEDLYSAUAQV-UHFFFAOYSA-N
MW417.76 g/mol
LogP3.98
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride (PubChem CID 68928581) has the molecular formula C19H23Cl3N2O2 and a molecular weight of 417.76 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
PubChem CID68928581
Molecular FormulaC19H23Cl3N2O2
Molecular Weight417.76 g/mol
Exact Mass416.08
IUPAC Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN2O2.2ClH/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24;;/h1-9,19H,10-14H2,(H,23,24);2*1H
InChIKeyLSPZEDLYSAUAQV-UHFFFAOYSA-N
XLogP3.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride (CID 68928581) is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride is Cl.Cl.O=C(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride?
The InChIKey is LSPZEDLYSAUAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2.2ClH/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24;;/h1-9,19H,10-14H2,(H,23,24);2*1H.
What are the key properties of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride?
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride has a molecular weight of 417.76 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 68928581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).