(3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine

C17H34N2 — CID 58493375

IUPAC(3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine
SMILESCC(C)C[C@@H]1CNC(C(C)(C)C)=C(C(C)(C)C)CN1
InChIInChI=1S/C17H34N2/c1-12(2)9-13-10-19-15(17(6,7)8)14(11-18-13)16(3,4)5/h12-13,18-19H,9-11H2,1-8H3/t13-/m1/s1
InChIKeyWMVBSRDDEUPTFD-CYBMUJFWSA-N
MW266.47 g/mol
LogP3.94
Rot. Bonds2

About (3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine

(3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine (PubChem CID 58493375) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is (3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine.

Molecular Properties

Compound Name(3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine
PubChem CID58493375
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name(3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine
SMILESCC(C)C[C@@H]1CNC(C(C)(C)C)=C(C(C)(C)C)CN1
InChIInChI=1S/C17H34N2/c1-12(2)9-13-10-19-15(17(6,7)8)14(11-18-13)16(3,4)5/h12-13,18-19H,9-11H2,1-8H3/t13-/m1/s1
InChIKeyWMVBSRDDEUPTFD-CYBMUJFWSA-N
XLogP3.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine?
The IUPAC name of (3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine (CID 58493375) is (3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine.
What is the SMILES notation for (3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine?
The canonical SMILES for (3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine is CC(C)C[C@@H]1CNC(C(C)(C)C)=C(C(C)(C)C)CN1.
What is the InChIKey of (3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine?
The InChIKey is WMVBSRDDEUPTFD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H34N2/c1-12(2)9-13-10-19-15(17(6,7)8)14(11-18-13)16(3,4)5/h12-13,18-19H,9-11H2,1-8H3/t13-/m1/s1.
What are the key properties of (3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine?
(3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine has a molecular weight of 266.47 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,7-ditert-butyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-diazepine is sourced from PubChem (CID 58493375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).