2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine

C27H54N2 — CID 123886690

IUPAC2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine
SMILESCCC(CC)(CCC1(CC)CNC1C(C)C(C)(CC)CC)CC1NCC1(C)CC
InChIInChI=1S/C27H54N2/c1-10-24(8,11-2)21(7)23-27(15-6,20-29-23)17-16-26(13-4,14-5)18-22-25(9,12-3)19-28-22/h21-23,28-29H,10-20H2,1-9H3
InChIKeyIBRRCXFDWRUDQZ-UHFFFAOYSA-N
MW406.74 g/mol
LogP7.18
Rot. Bonds13

About 2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine

2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine (PubChem CID 123886690) has the molecular formula C27H54N2 and a molecular weight of 406.74 g/mol. Its IUPAC name is 2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine.

Molecular Properties

Compound Name2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine
PubChem CID123886690
Molecular FormulaC27H54N2
Molecular Weight406.74 g/mol
Exact Mass406.43
IUPAC Name2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine
SMILESCCC(CC)(CCC1(CC)CNC1C(C)C(C)(CC)CC)CC1NCC1(C)CC
InChIInChI=1S/C27H54N2/c1-10-24(8,11-2)21(7)23-27(15-6,20-29-23)17-16-26(13-4,14-5)18-22-25(9,12-3)19-28-22/h21-23,28-29H,10-20H2,1-9H3
InChIKeyIBRRCXFDWRUDQZ-UHFFFAOYSA-N
XLogP7.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine?
The IUPAC name of 2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine (CID 123886690) is 2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine.
What is the SMILES notation for 2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine?
The canonical SMILES for 2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine is CCC(CC)(CCC1(CC)CNC1C(C)C(C)(CC)CC)CC1NCC1(C)CC.
What is the InChIKey of 2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine?
The InChIKey is IBRRCXFDWRUDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2/c1-10-24(8,11-2)21(7)23-27(15-6,20-29-23)17-16-26(13-4,14-5)18-22-25(9,12-3)19-28-22/h21-23,28-29H,10-20H2,1-9H3.
What are the key properties of 2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine?
2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine has a molecular weight of 406.74 g/mol, XLogP of 7.18, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine is sourced from PubChem (CID 123886690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).