3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H27N3O — CID 103313241

IUPAC3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)C(CN(C)C)NC1CCc2ccccc2NC1=O
InChIInChI=1S/C17H27N3O/c1-12(2)16(11-20(3)4)18-15-10-9-13-7-5-6-8-14(13)19-17(15)21/h5-8,12,15-16,18H,9-11H2,1-4H3,(H,19,21)
InChIKeyJAOPPUYRRMTDJN-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.12
Rot. Bonds5

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

3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313241) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313241
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)C(CN(C)C)NC1CCc2ccccc2NC1=O
InChIInChI=1S/C17H27N3O/c1-12(2)16(11-20(3)4)18-15-10-9-13-7-5-6-8-14(13)19-17(15)21/h5-8,12,15-16,18H,9-11H2,1-4H3,(H,19,21)
InChIKeyJAOPPUYRRMTDJN-UHFFFAOYSA-N
XLogP2.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313241) is 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC(C)C(CN(C)C)NC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is JAOPPUYRRMTDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12(2)16(11-20(3)4)18-15-10-9-13-7-5-6-8-14(13)19-17(15)21/h5-8,12,15-16,18H,9-11H2,1-4H3,(H,19,21).
What are the key properties of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 289.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).