1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane

C20H41N3O — CID 140899205

IUPAC1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane
SMILESCC(C)(C)CN1CC(CN2CCCN(CCOC(C)(C)C)CC2)C1
InChIInChI=1S/C20H41N3O/c1-19(2,3)17-23-15-18(16-23)14-22-9-7-8-21(10-11-22)12-13-24-20(4,5)6/h18H,7-17H2,1-6H3
InChIKeyNIMYJHLTPZMGBQ-UHFFFAOYSA-N
MW339.57 g/mol
LogP2.79
Rot. Bonds6

About 1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane

1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane (PubChem CID 140899205) has the molecular formula C20H41N3O and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane
PubChem CID140899205
Molecular FormulaC20H41N3O
Molecular Weight339.57 g/mol
Exact Mass339.32
IUPAC Name1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane
SMILESCC(C)(C)CN1CC(CN2CCCN(CCOC(C)(C)C)CC2)C1
InChIInChI=1S/C20H41N3O/c1-19(2,3)17-23-15-18(16-23)14-22-9-7-8-21(10-11-22)12-13-24-20(4,5)6/h18H,7-17H2,1-6H3
InChIKeyNIMYJHLTPZMGBQ-UHFFFAOYSA-N
XLogP2.79
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane?
The IUPAC name of 1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane (CID 140899205) is 1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane?
The canonical SMILES for 1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane is CC(C)(C)CN1CC(CN2CCCN(CCOC(C)(C)C)CC2)C1.
What is the InChIKey of 1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane?
The InChIKey is NIMYJHLTPZMGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3O/c1-19(2,3)17-23-15-18(16-23)14-22-9-7-8-21(10-11-22)12-13-24-20(4,5)6/h18H,7-17H2,1-6H3.
What are the key properties of 1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane?
1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane has a molecular weight of 339.57 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane is sourced from PubChem (CID 140899205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).