3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane

C15H30N2O2 — CID 104766407

IUPAC3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane
SMILESCOC1(CN2CCCNC(C(C)(C)C)C2)CCOC1
InChIInChI=1S/C15H30N2O2/c1-14(2,3)13-10-17(8-5-7-16-13)11-15(18-4)6-9-19-12-15/h13,16H,5-12H2,1-4H3
InChIKeyVUEICBKCJVDTAV-UHFFFAOYSA-N
MW270.42 g/mol
LogP1.50
Rot. Bonds3

About 3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane

3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane (PubChem CID 104766407) has the molecular formula C15H30N2O2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane
PubChem CID104766407
Molecular FormulaC15H30N2O2
Molecular Weight270.42 g/mol
Exact Mass270.23
IUPAC Name3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane
SMILESCOC1(CN2CCCNC(C(C)(C)C)C2)CCOC1
InChIInChI=1S/C15H30N2O2/c1-14(2,3)13-10-17(8-5-7-16-13)11-15(18-4)6-9-19-12-15/h13,16H,5-12H2,1-4H3
InChIKeyVUEICBKCJVDTAV-UHFFFAOYSA-N
XLogP1.50
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-[(3-methoxyoxolan-3-yl)methyl]piperazine
CID 104766369
3-tert-butyl-1-[(1-methylcyclopentyl)methyl]-1,4-diazepane
CID 64951197
5-ethyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane
CID 113450811
1-[(3-methoxyoxolan-3-yl)methyl]-3-methylpiperidin-4-amine
CID 104761944
N-[[1-[(3-methoxyoxolan-3-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 104762040
1-[(3-methoxyoxolan-3-yl)methyl]-N,3-dimethylpiperidin-4-amine
CID 113450335
3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane
CID 114102135
3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516811
3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
CID 64948735
N-ethyl-1-[(3-methoxyoxolan-3-yl)methyl]piperidin-4-amine
CID 104761942
1-[(3-methoxyoxolan-3-yl)methyl]pyrrolidin-3-one
CID 104761898
3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
CID 106733350

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane (CID 104766407) is 3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane is COC1(CN2CCCNC(C(C)(C)C)C2)CCOC1.
What is the InChIKey of 3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane?
The InChIKey is VUEICBKCJVDTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2/c1-14(2,3)13-10-17(8-5-7-16-13)11-15(18-4)6-9-19-12-15/h13,16H,5-12H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane?
3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane has a molecular weight of 270.42 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 104766407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).