3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane

C18H35N3 — CID 65470541

IUPAC3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CC(N1CCCNC(C(C)(C)C)C1)C2
InChIInChI=1S/C18H35N3/c1-18(2,3)17-13-21(10-6-9-19-17)16-11-14-7-5-8-15(12-16)20(14)4/h14-17,19H,5-13H2,1-4H3
InChIKeyIBBMVBXSFZYRBP-UHFFFAOYSA-N
MW293.50 g/mol
LogP2.71
Rot. Bonds1

About 3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane

3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane (PubChem CID 65470541) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane
PubChem CID65470541
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CC(N1CCCNC(C(C)(C)C)C1)C2
InChIInChI=1S/C18H35N3/c1-18(2,3)17-13-21(10-6-9-19-17)16-11-14-7-5-8-15(12-16)20(14)4/h14-17,19H,5-13H2,1-4H3
InChIKeyIBBMVBXSFZYRBP-UHFFFAOYSA-N
XLogP2.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane (CID 65470541) is 3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane is CN1C2CCCC1CC(N1CCCNC(C(C)(C)C)C1)C2.
What is the InChIKey of 3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane?
The InChIKey is IBBMVBXSFZYRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-18(2,3)17-13-21(10-6-9-19-17)16-11-14-7-5-8-15(12-16)20(14)4/h14-17,19H,5-13H2,1-4H3.
What are the key properties of 3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane?
3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane has a molecular weight of 293.50 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 65470541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).