1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride

C40H50BrCl3N2O4 — CID 158779869

IUPAC1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride
SMILESCC1(Oc2ccccc2)CCN(CCOc2ccccc2Cl)CC1.CC1(Oc2ccccc2)CCNCC1.Cl.Clc1ccccc1OCCBr
InChIInChI=1S/C20H24ClNO2.C12H17NO.C8H8BrClO.ClH/c1-20(24-17-7-3-2-4-8-17)11-13-22(14-12-20)15-16-23-19-10-6-5-9-18(19)21;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;9-5-6-11-8-4-2-1-3-7(8)10;/h2-10H,11-16H2,1H3;2-6,13H,7-10H2,1H3;1-4H,5-6H2;1H
InChIKeyYNXNNMOZRJWSLQ-UHFFFAOYSA-N
MW809.11 g/mol
LogP10.40
Rot. Bonds11

About 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride

1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride (PubChem CID 158779869) has the molecular formula C40H50BrCl3N2O4 and a molecular weight of 809.11 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride.

Molecular Properties

Compound Name1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride
PubChem CID158779869
Molecular FormulaC40H50BrCl3N2O4
Molecular Weight809.11 g/mol
Exact Mass806.20
IUPAC Name1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride
SMILESCC1(Oc2ccccc2)CCN(CCOc2ccccc2Cl)CC1.CC1(Oc2ccccc2)CCNCC1.Cl.Clc1ccccc1OCCBr
InChIInChI=1S/C20H24ClNO2.C12H17NO.C8H8BrClO.ClH/c1-20(24-17-7-3-2-4-8-17)11-13-22(14-12-20)15-16-23-19-10-6-5-9-18(19)21;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;9-5-6-11-8-4-2-1-3-7(8)10;/h2-10H,11-16H2,1H3;2-6,13H,7-10H2,1H3;1-4H,5-6H2;1H
InChIKeyYNXNNMOZRJWSLQ-UHFFFAOYSA-N
XLogP10.40
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.11
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride
CID 162238753
4-(2-chlorophenoxy)-1-[2-(4-fluorophenoxy)ethyl]-4-methylpiperidine
CID 121418729
1-(2-bromoethoxy)-2-fluorobenzene;3-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
CID 160904736
2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine
CID 159823612
1-[2-(2-ethenylphenoxy)ethyl]-4-methyl-4-phenoxypiperidine
CID 121429936
1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
CID 158289546
1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride
CID 158912901
3-(2-chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)piperidine
CID 121418378
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120640847
4-(4-chlorophenoxy)-4-methyl-1-(4-phenoxybutyl)piperidine
CID 121418465
1-[2-(2-chlorophenoxy)ethyl]-4-(piperidin-3-ylmethyl)piperazine
CID 120847588
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640848

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride?
The IUPAC name of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride (CID 158779869) is 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride.
What is the SMILES notation for 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride?
The canonical SMILES for 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride is CC1(Oc2ccccc2)CCN(CCOc2ccccc2Cl)CC1.CC1(Oc2ccccc2)CCNCC1.Cl.Clc1ccccc1OCCBr.
What is the InChIKey of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride?
The InChIKey is YNXNNMOZRJWSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2.C12H17NO.C8H8BrClO.ClH/c1-20(24-17-7-3-2-4-8-17)11-13-22(14-12-20)15-16-23-19-10-6-5-9-18(19)21;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;9-5-6-11-8-4-2-1-3-7(8)10;/h2-10H,11-16H2,1H3;2-6,13H,7-10H2,1H3;1-4H,5-6H2;1H.
What are the key properties of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride?
1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride has a molecular weight of 809.11 g/mol, XLogP of 10.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride is sourced from PubChem (CID 158779869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).