3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride

C24H29Cl3N2O2 — CID 70600653

IUPAC3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride
SMILESCl.Cl.O.Oc1cccc(CC(c2ccccc2)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C24H25ClN2O.2ClH.H2O/c25-22-11-4-5-12-23(22)26-13-15-27(16-14-26)24(20-8-2-1-3-9-20)18-19-7-6-10-21(28)17-19;;;/h1-12,17,24,28H,13-16,18H2;2*1H;1H2
InChIKeyLOEDJZPRRKIRKI-UHFFFAOYSA-N
MW483.87 g/mol
LogP5.17
Rot. Bonds5

About 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride

3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride (PubChem CID 70600653) has the molecular formula C24H29Cl3N2O2 and a molecular weight of 483.87 g/mol. Its IUPAC name is 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride.

Molecular Properties

Compound Name3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride
PubChem CID70600653
Molecular FormulaC24H29Cl3N2O2
Molecular Weight483.87 g/mol
Exact Mass482.13
IUPAC Name3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride
SMILESCl.Cl.O.Oc1cccc(CC(c2ccccc2)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C24H25ClN2O.2ClH.H2O/c25-22-11-4-5-12-23(22)26-13-15-27(16-14-26)24(20-8-2-1-3-9-20)18-19-7-6-10-21(28)17-19;;;/h1-12,17,24,28H,13-16,18H2;2*1H;1H2
InChIKeyLOEDJZPRRKIRKI-UHFFFAOYSA-N
XLogP5.17
TPSA58.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.87
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride?
The IUPAC name of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride (CID 70600653) is 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride.
What is the SMILES notation for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride?
The canonical SMILES for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride is Cl.Cl.O.Oc1cccc(CC(c2ccccc2)N2CCN(c3ccccc3Cl)CC2)c1.
What is the InChIKey of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride?
The InChIKey is LOEDJZPRRKIRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O.2ClH.H2O/c25-22-11-4-5-12-23(22)26-13-15-27(16-14-26)24(20-8-2-1-3-9-20)18-19-7-6-10-21(28)17-19;;;/h1-12,17,24,28H,13-16,18H2;2*1H;1H2.
What are the key properties of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride?
3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride has a molecular weight of 483.87 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride is sourced from PubChem (CID 70600653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).