3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine

C17H25N — CID 134547707

IUPAC3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine
SMILESC=CC1=CC=NCC(/C(=C\C(C)C)C(C)C)=C1C
InChIInChI=1S/C17H25N/c1-7-15-8-9-18-11-17(14(15)6)16(13(4)5)10-12(2)3/h7-10,12-13H,1,11H2,2-6H3/b16-10-
InChIKeyVUJBUXVQYGZPAO-YBEGLDIGSA-N
MW243.39 g/mol
LogP4.74
Rot. Bonds4

About 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine

3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine (PubChem CID 134547707) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine.

Molecular Properties

Compound Name3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine
PubChem CID134547707
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine
SMILESC=CC1=CC=NCC(/C(=C\C(C)C)C(C)C)=C1C
InChIInChI=1S/C17H25N/c1-7-15-8-9-18-11-17(14(15)6)16(13(4)5)10-12(2)3/h7-10,12-13H,1,11H2,2-6H3/b16-10-
InChIKeyVUJBUXVQYGZPAO-YBEGLDIGSA-N
XLogP4.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-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 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine?
The IUPAC name of 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine (CID 134547707) is 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine.
What is the SMILES notation for 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine?
The canonical SMILES for 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine is C=CC1=CC=NCC(/C(=C\C(C)C)C(C)C)=C1C.
What is the InChIKey of 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine?
The InChIKey is VUJBUXVQYGZPAO-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H25N/c1-7-15-8-9-18-11-17(14(15)6)16(13(4)5)10-12(2)3/h7-10,12-13H,1,11H2,2-6H3/b16-10-.
What are the key properties of 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine?
3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine has a molecular weight of 243.39 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine is sourced from PubChem (CID 134547707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).