3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane

C16H34N2O — CID 103016751

IUPAC3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane
SMILESCOC(C)(C)CCN1CC(C(C)(C)C)NCCC1C
InChIInChI=1S/C16H34N2O/c1-13-8-10-17-14(15(2,3)4)12-18(13)11-9-16(5,6)19-7/h13-14,17H,8-12H2,1-7H3
InChIKeyLBEBFCAJDFHWLK-UHFFFAOYSA-N
MW270.46 g/mol
LogP2.90
Rot. Bonds4

About 3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane

3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane (PubChem CID 103016751) has the molecular formula C16H34N2O and a molecular weight of 270.46 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane
PubChem CID103016751
Molecular FormulaC16H34N2O
Molecular Weight270.46 g/mol
Exact Mass270.27
IUPAC Name3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane
SMILESCOC(C)(C)CCN1CC(C(C)(C)C)NCCC1C
InChIInChI=1S/C16H34N2O/c1-13-8-10-17-14(15(2,3)4)12-18(13)11-9-16(5,6)19-7/h13-14,17H,8-12H2,1-7H3
InChIKeyLBEBFCAJDFHWLK-UHFFFAOYSA-N
XLogP2.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-amino-4-methoxy-4-methylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine;ethane
CID 142367475
1-(4-Methoxy-4-methylpentan-2-yl)-1,4-diazepane
CID 61058092
3-Tert-butyl-1-(3-methoxypropyl)-1,4-diazepane
CID 64870697
3-Tert-butyl-1-(3-methoxypropyl)-7-methyl-1,4-diazepane
CID 64872005
3-Tert-butyl-1-(3-ethoxypropyl)-1,4-diazepane
CID 64944885
3-Tert-butyl-1-(3-methoxy-2-methylpropyl)-1,4-diazepane
CID 64948961
3-Tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane
CID 64949840
3-Tert-butyl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane
CID 65178469
3-Tert-butyl-1-(3-propoxypropyl)-1,4-diazepane
CID 82946563
2-Tert-butyl-1-(3-methoxy-3-methylbutyl)-5-propan-2-ylpiperazine
CID 103016324
2-Tert-butyl-1-(3-methoxy-3-methylbutyl)-5,5-dimethylpiperazine
CID 103016361
2-Tert-butyl-5-ethyl-1-(3-methoxy-3-methylbutyl)piperazine
CID 103016400

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane (CID 103016751) is 3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane is COC(C)(C)CCN1CC(C(C)(C)C)NCCC1C.
What is the InChIKey of 3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane?
The InChIKey is LBEBFCAJDFHWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O/c1-13-8-10-17-14(15(2,3)4)12-18(13)11-9-16(5,6)19-7/h13-14,17H,8-12H2,1-7H3.
What are the key properties of 3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane?
3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane has a molecular weight of 270.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-methoxy-3-methylbutyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 103016751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).