1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane

C17H26N2 — CID 107898171

IUPAC1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane
SMILESC/C=C/CN1CC(C)(c2ccccc2)NCCC1C
InChIInChI=1S/C17H26N2/c1-4-5-13-19-14-17(3,18-12-11-15(19)2)16-9-7-6-8-10-16/h4-10,15,18H,11-14H2,1-3H3/b5-4+
InChIKeyHXUPNKHHHOPXKA-SNAWJCMRSA-N
MW258.41 g/mol
LogP3.16
Rot. Bonds3

About 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane

1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane (PubChem CID 107898171) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane
PubChem CID107898171
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane
SMILESC/C=C/CN1CC(C)(c2ccccc2)NCCC1C
InChIInChI=1S/C17H26N2/c1-4-5-13-19-14-17(3,18-12-11-15(19)2)16-9-7-6-8-10-16/h4-10,15,18H,11-14H2,1-3H3/b5-4+
InChIKeyHXUPNKHHHOPXKA-SNAWJCMRSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(E)-but-2-enyl]-3,7-dimethyl-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 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane (CID 107898171) is 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane is C/C=C/CN1CC(C)(c2ccccc2)NCCC1C.
What is the InChIKey of 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane?
The InChIKey is HXUPNKHHHOPXKA-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H26N2/c1-4-5-13-19-14-17(3,18-12-11-15(19)2)16-9-7-6-8-10-16/h4-10,15,18H,11-14H2,1-3H3/b5-4+.
What are the key properties of 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane?
1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane has a molecular weight of 258.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 107898171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).