3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H26N2O — CID 103313341

IUPAC3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1(C)CCC(NC2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C18H26N2O/c1-18(2)11-9-14(10-12-18)19-16-8-7-13-5-3-4-6-15(13)20-17(16)21/h3-6,14,16,19H,7-12H2,1-2H3,(H,20,21)
InChIKeyWLWRXSULTAFBBD-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.50
Rot. Bonds2

About 3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313341) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313341
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1(C)CCC(NC2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C18H26N2O/c1-18(2)11-9-14(10-12-18)19-16-8-7-13-5-3-4-6-15(13)20-17(16)21/h3-6,14,16,19H,7-12H2,1-2H3,(H,20,21)
InChIKeyWLWRXSULTAFBBD-UHFFFAOYSA-N
XLogP3.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(4,4-dimethylcyclohexyl)amino]-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-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313341) is 3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC1(C)CCC(NC2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of 3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is WLWRXSULTAFBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-18(2)11-9-14(10-12-18)19-16-8-7-13-5-3-4-6-15(13)20-17(16)21/h3-6,14,16,19H,7-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 286.42 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).