3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane

C18H28N2O — CID 79220372

IUPAC3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane
SMILESCC(C)(C)C1CN(CC2COc3ccccc32)CCCN1
InChIInChI=1S/C18H28N2O/c1-18(2,3)17-12-20(10-6-9-19-17)11-14-13-21-16-8-5-4-7-15(14)16/h4-5,7-8,14,17,19H,6,9-13H2,1-3H3
InChIKeyAFSZQNXNZOYKOF-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.87
Rot. Bonds2

About 3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane

3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane (PubChem CID 79220372) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane
PubChem CID79220372
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane
SMILESCC(C)(C)C1CN(CC2COc3ccccc32)CCCN1
InChIInChI=1S/C18H28N2O/c1-18(2,3)17-12-20(10-6-9-19-17)11-14-13-21-16-8-5-4-7-15(14)16/h4-5,7-8,14,17,19H,6,9-13H2,1-3H3
InChIKeyAFSZQNXNZOYKOF-UHFFFAOYSA-N
XLogP2.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane (CID 79220372) is 3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane is CC(C)(C)C1CN(CC2COc3ccccc32)CCCN1.
What is the InChIKey of 3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane?
The InChIKey is AFSZQNXNZOYKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-18(2,3)17-12-20(10-6-9-19-17)11-14-13-21-16-8-5-4-7-15(14)16/h4-5,7-8,14,17,19H,6,9-13H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane?
3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane has a molecular weight of 288.43 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 79220372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).