3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane

C18H28N2 — CID 107901961

IUPAC3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane
SMILESCC(C)=CCN1CC(C)(c2ccccc2)NCCC1C
InChIInChI=1S/C18H28N2/c1-15(2)11-13-20-14-18(4,19-12-10-16(20)3)17-8-6-5-7-9-17/h5-9,11,16,19H,10,12-14H2,1-4H3
InChIKeyYOKCMMSZZHFAFY-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.55
Rot. Bonds3

About 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane

3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane (PubChem CID 107901961) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane
PubChem CID107901961
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane
SMILESCC(C)=CCN1CC(C)(c2ccccc2)NCCC1C
InChIInChI=1S/C18H28N2/c1-15(2)11-13-20-14-18(4,19-12-10-16(20)3)17-8-6-5-7-9-17/h5-9,11,16,19H,10,12-14H2,1-4H3
InChIKeyYOKCMMSZZHFAFY-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane 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 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane (CID 107901961) is 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane is CC(C)=CCN1CC(C)(c2ccccc2)NCCC1C.
What is the InChIKey of 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane?
The InChIKey is YOKCMMSZZHFAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-15(2)11-13-20-14-18(4,19-12-10-16(20)3)17-8-6-5-7-9-17/h5-9,11,16,19H,10,12-14H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane?
3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane has a molecular weight of 272.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 107901961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).