1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine

C24H30Cl2N2 — CID 166534639

IUPAC1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine
SMILESCC1CCN(C(C)(C)c2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)CC1
InChIInChI=1S/C24H30Cl2N2/c1-17-11-13-28(14-12-17)24(2,3)20-9-7-18(8-10-20)19-15-27(16-19)23-21(25)5-4-6-22(23)26/h4-10,17,19H,11-16H2,1-3H3
InChIKeyKWQIJMIBKKFQFV-UHFFFAOYSA-N
MW417.42 g/mol
LogP6.56
Rot. Bonds4

About 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine

1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine (PubChem CID 166534639) has the molecular formula C24H30Cl2N2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine
PubChem CID166534639
Molecular FormulaC24H30Cl2N2
Molecular Weight417.42 g/mol
Exact Mass416.18
IUPAC Name1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine
SMILESCC1CCN(C(C)(C)c2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)CC1
InChIInChI=1S/C24H30Cl2N2/c1-17-11-13-28(14-12-17)24(2,3)20-9-7-18(8-10-20)19-15-27(16-19)23-21(25)5-4-6-22(23)26/h4-10,17,19H,11-16H2,1-3H3
InChIKeyKWQIJMIBKKFQFV-UHFFFAOYSA-N
XLogP6.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine?
The IUPAC name of 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine (CID 166534639) is 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine?
The canonical SMILES for 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine is CC1CCN(C(C)(C)c2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)CC1.
What is the InChIKey of 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine?
The InChIKey is KWQIJMIBKKFQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2/c1-17-11-13-28(14-12-17)24(2,3)20-9-7-18(8-10-20)19-15-27(16-19)23-21(25)5-4-6-22(23)26/h4-10,17,19H,11-16H2,1-3H3.
What are the key properties of 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine?
1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine has a molecular weight of 417.42 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]-4-methylpiperidine is sourced from PubChem (CID 166534639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).