3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C14H18N2O — CID 103313566

IUPAC3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC=C(C)CNC1CCc2ccccc2NC1=O
InChIInChI=1S/C14H18N2O/c1-10(2)9-15-13-8-7-11-5-3-4-6-12(11)16-14(13)17/h3-6,13,15H,1,7-9H2,2H3,(H,16,17)
InChIKeyWRNLYJOZJSIEGS-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.11
Rot. Bonds3

About 3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313566) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313566
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC=C(C)CNC1CCc2ccccc2NC1=O
InChIInChI=1S/C14H18N2O/c1-10(2)9-15-13-8-7-11-5-3-4-6-12(11)16-14(13)17/h3-6,13,15H,1,7-9H2,2H3,(H,16,17)
InChIKeyWRNLYJOZJSIEGS-UHFFFAOYSA-N
XLogP2.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one 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-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313566) is 3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is C=C(C)CNC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is WRNLYJOZJSIEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(2)9-15-13-8-7-11-5-3-4-6-12(11)16-14(13)17/h3-6,13,15H,1,7-9H2,2H3,(H,16,17).
What are the key properties of 3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 230.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).