4-tert-butyl-2,7-diethoxy-3H-azepine

C14H23NO2 — CID 101083543

IUPAC4-tert-butyl-2,7-diethoxy-3H-azepine
SMILESCCOC1=CC=C(C(C)(C)C)CC(OCC)=N1
InChIInChI=1S/C14H23NO2/c1-6-16-12-9-8-11(14(3,4)5)10-13(15-12)17-7-2/h8-9H,6-7,10H2,1-5H3
InChIKeyRPZZQKAPUUYEFV-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.68
Rot. Bonds3

About 4-tert-butyl-2,7-diethoxy-3H-azepine

4-tert-butyl-2,7-diethoxy-3H-azepine (PubChem CID 101083543) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-tert-butyl-2,7-diethoxy-3H-azepine.

Molecular Properties

Compound Name4-tert-butyl-2,7-diethoxy-3H-azepine
PubChem CID101083543
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-tert-butyl-2,7-diethoxy-3H-azepine
SMILESCCOC1=CC=C(C(C)(C)C)CC(OCC)=N1
InChIInChI=1S/C14H23NO2/c1-6-16-12-9-8-11(14(3,4)5)10-13(15-12)17-7-2/h8-9H,6-7,10H2,1-5H3
InChIKeyRPZZQKAPUUYEFV-UHFFFAOYSA-N
XLogP3.68
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-2,7-diethoxy-3H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,7-diethoxy-3H-azepine?
The IUPAC name of 4-tert-butyl-2,7-diethoxy-3H-azepine (CID 101083543) is 4-tert-butyl-2,7-diethoxy-3H-azepine.
What is the SMILES notation for 4-tert-butyl-2,7-diethoxy-3H-azepine?
The canonical SMILES for 4-tert-butyl-2,7-diethoxy-3H-azepine is CCOC1=CC=C(C(C)(C)C)CC(OCC)=N1.
What is the InChIKey of 4-tert-butyl-2,7-diethoxy-3H-azepine?
The InChIKey is RPZZQKAPUUYEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-6-16-12-9-8-11(14(3,4)5)10-13(15-12)17-7-2/h8-9H,6-7,10H2,1-5H3.
What are the key properties of 4-tert-butyl-2,7-diethoxy-3H-azepine?
4-tert-butyl-2,7-diethoxy-3H-azepine has a molecular weight of 237.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,7-diethoxy-3H-azepine is sourced from PubChem (CID 101083543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).