4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine

C27H28Cl3NO2 — CID 22058279

IUPAC4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine
SMILESCCN1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H28Cl3NO2/c1-2-31-15-14-27(22-9-11-23(28)12-10-22,33-19-20-6-4-3-5-7-20)26(17-31)32-18-21-8-13-24(29)25(30)16-21/h3-13,16,26H,2,14-15,17-19H2,1H3
InChIKeyGBOHJCUGBFNXTO-UHFFFAOYSA-N
MW504.89 g/mol
LogP7.37
Rot. Bonds8

About 4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine

4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine (PubChem CID 22058279) has the molecular formula C27H28Cl3NO2 and a molecular weight of 504.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine
PubChem CID22058279
Molecular FormulaC27H28Cl3NO2
Molecular Weight504.89 g/mol
Exact Mass503.12
IUPAC Name4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine
SMILESCCN1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H28Cl3NO2/c1-2-31-15-14-27(22-9-11-23(28)12-10-22,33-19-20-6-4-3-5-7-20)26(17-31)32-18-21-8-13-24(29)25(30)16-21/h3-13,16,26H,2,14-15,17-19H2,1H3
InChIKeyGBOHJCUGBFNXTO-UHFFFAOYSA-N
XLogP7.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine?
The IUPAC name of 4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine (CID 22058279) is 4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine is CCN1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine?
The InChIKey is GBOHJCUGBFNXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3NO2/c1-2-31-15-14-27(22-9-11-23(28)12-10-22,33-19-20-6-4-3-5-7-20)26(17-31)32-18-21-8-13-24(29)25(30)16-21/h3-13,16,26H,2,14-15,17-19H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine?
4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine has a molecular weight of 504.89 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]-1-ethyl-4-phenylmethoxypiperidine is sourced from PubChem (CID 22058279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).