1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine

C21H24Cl2N2O3 — CID 155569691

IUPAC1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
SMILESC[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCNCC3)cc2)O1
InChIInChI=1S/C21H24Cl2N2O3/c1-21(19-7-2-15(22)12-20(19)23)27-14-18(28-21)13-26-17-5-3-16(4-6-17)25-10-8-24-9-11-25/h2-7,12,18,24H,8-11,13-14H2,1H3/t18-,21+/m1/s1
InChIKeyQJAWEBBCFQEPEV-NQIIRXRSSA-N
MW423.34 g/mol
LogP4.07
Rot. Bonds5

About 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine

1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine (PubChem CID 155569691) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine.

Molecular Properties

Compound Name1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
PubChem CID155569691
Molecular FormulaC21H24Cl2N2O3
Molecular Weight423.34 g/mol
Exact Mass422.12
IUPAC Name1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
SMILESC[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCNCC3)cc2)O1
InChIInChI=1S/C21H24Cl2N2O3/c1-21(19-7-2-15(22)12-20(19)23)27-14-18(28-21)13-26-17-5-3-16(4-6-17)25-10-8-24-9-11-25/h2-7,12,18,24H,8-11,13-14H2,1H3/t18-,21+/m1/s1
InChIKeyQJAWEBBCFQEPEV-NQIIRXRSSA-N
XLogP4.07
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?
The IUPAC name of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine (CID 155569691) is 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine.
What is the SMILES notation for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?
The canonical SMILES for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine is C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCNCC3)cc2)O1.
What is the InChIKey of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?
The InChIKey is QJAWEBBCFQEPEV-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-21(19-7-2-15(22)12-20(19)23)27-14-18(28-21)13-26-17-5-3-16(4-6-17)25-10-8-24-9-11-25/h2-7,12,18,24H,8-11,13-14H2,1H3/t18-,21+/m1/s1.
What are the key properties of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine has a molecular weight of 423.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine is sourced from PubChem (CID 155569691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).