1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine

C22H25Cl2NO — CID 142910305

IUPAC1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine
SMILESC/C=C/COC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25Cl2NO/c1-2-3-15-26-22(19-9-10-20(23)21(24)16-19)11-13-25(14-12-22)17-18-7-5-4-6-8-18/h2-10,16H,11-15,17H2,1H3/b3-2+
InChIKeyWEJCBGFRHGDMID-NSCUHMNNSA-N
MW390.35 g/mol
LogP6.08
Rot. Bonds6

About 1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine

1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine (PubChem CID 142910305) has the molecular formula C22H25Cl2NO and a molecular weight of 390.35 g/mol. Its IUPAC name is 1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine.

Molecular Properties

Compound Name1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine
PubChem CID142910305
Molecular FormulaC22H25Cl2NO
Molecular Weight390.35 g/mol
Exact Mass389.13
IUPAC Name1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine
SMILESC/C=C/COC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25Cl2NO/c1-2-3-15-26-22(19-9-10-20(23)21(24)16-19)11-13-25(14-12-22)17-18-7-5-4-6-8-18/h2-10,16H,11-15,17H2,1H3/b3-2+
InChIKeyWEJCBGFRHGDMID-NSCUHMNNSA-N
XLogP6.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine?
The IUPAC name of 1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine (CID 142910305) is 1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine.
What is the SMILES notation for 1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine?
The canonical SMILES for 1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine is C/C=C/COC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine?
The InChIKey is WEJCBGFRHGDMID-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H25Cl2NO/c1-2-3-15-26-22(19-9-10-20(23)21(24)16-19)11-13-25(14-12-22)17-18-7-5-4-6-8-18/h2-10,16H,11-15,17H2,1H3/b3-2+.
What are the key properties of 1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine?
1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine has a molecular weight of 390.35 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine is sourced from PubChem (CID 142910305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).