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

C18H26N2O — CID 103313406

IUPAC3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1(C)CCCCC1NC1CCc2ccccc2NC1=O
InChIInChI=1S/C18H26N2O/c1-18(2)12-6-5-9-16(18)19-15-11-10-13-7-3-4-8-14(13)20-17(15)21/h3-4,7-8,15-16,19H,5-6,9-12H2,1-2H3,(H,20,21)
InChIKeyKXFDSPHHUNNRDS-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.50
Rot. Bonds2

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

3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313406) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313406
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1(C)CCCCC1NC1CCc2ccccc2NC1=O
InChIInChI=1S/C18H26N2O/c1-18(2)12-6-5-9-16(18)19-15-11-10-13-7-3-4-8-14(13)20-17(15)21/h3-4,7-8,15-16,19H,5-6,9-12H2,1-2H3,(H,20,21)
InChIKeyKXFDSPHHUNNRDS-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313406) is 3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC1(C)CCCCC1NC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is KXFDSPHHUNNRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-18(2)12-6-5-9-16(18)19-15-11-10-13-7-3-4-8-14(13)20-17(15)21/h3-4,7-8,15-16,19H,5-6,9-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[(2,2-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-[(2,2-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).