2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine

C22H44N2 — CID 123831690

IUPAC2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine
SMILESCCCC(C)(CCC1(C)CNC1C)C(C)(CCC)C1NC(C)C1C
InChIInChI=1S/C22H44N2/c1-9-11-21(7,14-13-20(6)15-23-18(20)5)22(8,12-10-2)19-16(3)17(4)24-19/h16-19,23-24H,9-15H2,1-8H3
InChIKeyYXVQQDYUXSMHLE-UHFFFAOYSA-N
MW336.61 g/mol
LogP5.37
Rot. Bonds9

About 2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine

2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine (PubChem CID 123831690) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine.

Molecular Properties

Compound Name2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine
PubChem CID123831690
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine
SMILESCCCC(C)(CCC1(C)CNC1C)C(C)(CCC)C1NC(C)C1C
InChIInChI=1S/C22H44N2/c1-9-11-21(7,14-13-20(6)15-23-18(20)5)22(8,12-10-2)19-16(3)17(4)24-19/h16-19,23-24H,9-15H2,1-8H3
InChIKeyYXVQQDYUXSMHLE-UHFFFAOYSA-N
XLogP5.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine?
The IUPAC name of 2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine (CID 123831690) is 2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine.
What is the SMILES notation for 2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine?
The canonical SMILES for 2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine is CCCC(C)(CCC1(C)CNC1C)C(C)(CCC)C1NC(C)C1C.
What is the InChIKey of 2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine?
The InChIKey is YXVQQDYUXSMHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2/c1-9-11-21(7,14-13-20(6)15-23-18(20)5)22(8,12-10-2)19-16(3)17(4)24-19/h16-19,23-24H,9-15H2,1-8H3.
What are the key properties of 2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine?
2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine has a molecular weight of 336.61 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,3-dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine is sourced from PubChem (CID 123831690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).