1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine

C23H28Cl2N2 — CID 175811996

IUPAC1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine
SMILESCc1cc(C2CN(c3c(Cl)cccc3Cl)C2)ccc1C(C)N1CCCCC1
InChIInChI=1S/C23H28Cl2N2/c1-16-13-18(9-10-20(16)17(2)26-11-4-3-5-12-26)19-14-27(15-19)23-21(24)7-6-8-22(23)25/h6-10,13,17,19H,3-5,11-12,14-15H2,1-2H3
InChIKeyYIYBJJSRGPXSKA-UHFFFAOYSA-N
MW403.40 g/mol
LogP6.45
Rot. Bonds4

About 1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine

1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine (PubChem CID 175811996) has the molecular formula C23H28Cl2N2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine.

Molecular Properties

Compound Name1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine
PubChem CID175811996
Molecular FormulaC23H28Cl2N2
Molecular Weight403.40 g/mol
Exact Mass402.16
IUPAC Name1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine
SMILESCc1cc(C2CN(c3c(Cl)cccc3Cl)C2)ccc1C(C)N1CCCCC1
InChIInChI=1S/C23H28Cl2N2/c1-16-13-18(9-10-20(16)17(2)26-11-4-3-5-12-26)19-14-27(15-19)23-21(24)7-6-8-22(23)25/h6-10,13,17,19H,3-5,11-12,14-15H2,1-2H3
InChIKeyYIYBJJSRGPXSKA-UHFFFAOYSA-N
XLogP6.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]-4-methylpiperidine
CID 167246756
methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate
CID 167246399
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]-N-methyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 171807760
1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
CID 166534598
[4-[1-(2-chloro-6-methylphenyl)azetidin-3-yl]-2-fluoro-6-methylphenyl]methanol
CID 170736567
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylate
CID 166534514
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-fluoro-6-methylphenyl]methyl]piperidine-4-carboxylate
CID 166534841
1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine
CID 166534639
ethane;1-ethyl-3-(3-methyl-4-propan-2-ylphenyl)azetidine
CID 176931676
1-[2,6-di(propan-2-yl)phenyl]piperidine
CID 10634131
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 166534947
1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid
CID 175982105

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine?
The IUPAC name of 1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine (CID 175811996) is 1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine.
What is the SMILES notation for 1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine?
The canonical SMILES for 1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine is Cc1cc(C2CN(c3c(Cl)cccc3Cl)C2)ccc1C(C)N1CCCCC1.
What is the InChIKey of 1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine?
The InChIKey is YIYBJJSRGPXSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2/c1-16-13-18(9-10-20(16)17(2)26-11-4-3-5-12-26)19-14-27(15-19)23-21(24)7-6-8-22(23)25/h6-10,13,17,19H,3-5,11-12,14-15H2,1-2H3.
What are the key properties of 1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine?
1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine has a molecular weight of 403.40 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine is sourced from PubChem (CID 175811996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).