3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one

C20H26N2O — CID 71094705

IUPAC3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one
SMILESCNC1C(=O)N(Cc2ccccc2)CC(C)(C)C2C=CC=CC12
InChIInChI=1S/C20H26N2O/c1-20(2)14-22(13-15-9-5-4-6-10-15)19(23)18(21-3)16-11-7-8-12-17(16)20/h4-12,16-18,21H,13-14H2,1-3H3
InChIKeyVXEHQISNCKIXFD-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.00
Rot. Bonds3

About 3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one

3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one (PubChem CID 71094705) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one.

Molecular Properties

Compound Name3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one
PubChem CID71094705
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one
SMILESCNC1C(=O)N(Cc2ccccc2)CC(C)(C)C2C=CC=CC12
InChIInChI=1S/C20H26N2O/c1-20(2)14-22(13-15-9-5-4-6-10-15)19(23)18(21-3)16-11-7-8-12-17(16)20/h4-12,16-18,21H,13-14H2,1-3H3
InChIKeyVXEHQISNCKIXFD-UHFFFAOYSA-N
XLogP3.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one?
The IUPAC name of 3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one (CID 71094705) is 3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one.
What is the SMILES notation for 3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one?
The canonical SMILES for 3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one is CNC1C(=O)N(Cc2ccccc2)CC(C)(C)C2C=CC=CC12.
What is the InChIKey of 3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one?
The InChIKey is VXEHQISNCKIXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-20(2)14-22(13-15-9-5-4-6-10-15)19(23)18(21-3)16-11-7-8-12-17(16)20/h4-12,16-18,21H,13-14H2,1-3H3.
What are the key properties of 3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one?
3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one has a molecular weight of 310.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one is sourced from PubChem (CID 71094705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).