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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Related Compounds

1-benzyl-4-methoxy-4-phenylpiperidine
CID 170986894
3-(3,4-dichlorophenyl)-1-methyl-3-phenylmethoxyazetidine
CID 71728115
(7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane
CID 66975797
3-(3,4-dichlorophenyl)-3-phenylmethoxyazetidine
CID 71727986
1-benzyl-4-(4-chlorophenyl)-4-fluoropiperidine
CID 18675820
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide
CID 3040539
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
N-[1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]oxyethyl]-4-phenylpiperidin-4-yl]acetamide;hydrochloride
CID 19692485
4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine
CID 22058279
1-benzyl-4-(2-methoxyethyl)piperidin-4-amine
CID 83912968

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).