2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride

C23H30Cl2N2O3 — CID 45261053

IUPAC2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride
SMILESCC(COCC(=O)O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C23H29ClN2O3.ClH/c1-18(16-29-17-22(27)28)15-25-11-13-26(14-12-25)23(19-5-3-2-4-6-19)20-7-9-21(24)10-8-20;/h2-10,18,23H,11-17H2,1H3,(H,27,28);1H
InChIKeyUKQWWYAUPITQBC-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.21
Rot. Bonds9

About 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride

2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride (PubChem CID 45261053) has the molecular formula C23H30Cl2N2O3 and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride
PubChem CID45261053
Molecular FormulaC23H30Cl2N2O3
Molecular Weight453.41 g/mol
Exact Mass452.16
IUPAC Name2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride
SMILESCC(COCC(=O)O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C23H29ClN2O3.ClH/c1-18(16-29-17-22(27)28)15-25-11-13-26(14-12-25)23(19-5-3-2-4-6-19)20-7-9-21(24)10-8-20;/h2-10,18,23H,11-17H2,1H3,(H,27,28);1H
InChIKeyUKQWWYAUPITQBC-UHFFFAOYSA-N
XLogP4.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride (CID 45261053) is 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride is CC(COCC(=O)O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride?
The InChIKey is UKQWWYAUPITQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3.ClH/c1-18(16-29-17-22(27)28)15-25-11-13-26(14-12-25)23(19-5-3-2-4-6-19)20-7-9-21(24)10-8-20;/h2-10,18,23H,11-17H2,1H3,(H,27,28);1H.
What are the key properties of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride?
2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride has a molecular weight of 453.41 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride is sourced from PubChem (CID 45261053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).