1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane

C28H56N2O3 — CID 122414862

IUPAC1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane
SMILESCCCCON1C(C)(C)CCC(OCCCCOC2CCC(C)(C)NC(C)(C)C2)CC1(C)C
InChIInChI=1S/C28H56N2O3/c1-10-11-20-33-30-27(6,7)17-15-24(22-28(30,8)9)32-19-13-12-18-31-23-14-16-25(2,3)29-26(4,5)21-23/h23-24,29H,10-22H2,1-9H3
InChIKeyWWDMTSQKKPGUFP-UHFFFAOYSA-N
MW468.77 g/mol
LogP6.64
Rot. Bonds11

About 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane

1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane (PubChem CID 122414862) has the molecular formula C28H56N2O3 and a molecular weight of 468.77 g/mol. Its IUPAC name is 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane.

Molecular Properties

Compound Name1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane
PubChem CID122414862
Molecular FormulaC28H56N2O3
Molecular Weight468.77 g/mol
Exact Mass468.43
IUPAC Name1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane
SMILESCCCCON1C(C)(C)CCC(OCCCCOC2CCC(C)(C)NC(C)(C)C2)CC1(C)C
InChIInChI=1S/C28H56N2O3/c1-10-11-20-33-30-27(6,7)17-15-24(22-28(30,8)9)32-19-13-12-18-31-23-14-16-25(2,3)29-26(4,5)21-23/h23-24,29H,10-22H2,1-9H3
InChIKeyWWDMTSQKKPGUFP-UHFFFAOYSA-N
XLogP6.64
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane with MolForge

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Related Compounds

4-decoxy-2,2,6,6-tetramethylpiperidine
CID 141105994
4-ethoxy-2,2,7,7-tetramethylazepane
CID 122414797
1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane
CID 122414936
N,N'-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine
CID 172719454
1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane
CID 129212649
4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane
CID 129212632
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
2,2,6,6-tetramethyl-1-octoxypiperidin-4-ol
CID 11346683
2,2,6,6-tetramethyl-1-undecoxypiperidin-4-ol
CID 23159798
ethane;1-hexoxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 143602726
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane
CID 159199816
10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate
CID 122414841

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane?
The IUPAC name of 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane (CID 122414862) is 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane.
What is the SMILES notation for 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane?
The canonical SMILES for 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane is CCCCON1C(C)(C)CCC(OCCCCOC2CCC(C)(C)NC(C)(C)C2)CC1(C)C.
What is the InChIKey of 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane?
The InChIKey is WWDMTSQKKPGUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O3/c1-10-11-20-33-30-27(6,7)17-15-24(22-28(30,8)9)32-19-13-12-18-31-23-14-16-25(2,3)29-26(4,5)21-23/h23-24,29H,10-22H2,1-9H3.
What are the key properties of 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane?
1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane has a molecular weight of 468.77 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane is sourced from PubChem (CID 122414862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).