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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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).