1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone

C20H25N3O — CID 130314398

IUPAC1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1c2ccccc2CCc2ccc(N)cc21
InChIInChI=1S/C20H25N3O/c1-3-22(4-2)14-20(24)23-18-8-6-5-7-15(18)9-10-16-11-12-17(21)13-19(16)23/h5-8,11-13H,3-4,9-10,14,21H2,1-2H3
InChIKeyJYWCFTMBDWSWGV-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.37
Rot. Bonds4

About 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone

1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone (PubChem CID 130314398) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone.

Molecular Properties

Compound Name1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone
PubChem CID130314398
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1c2ccccc2CCc2ccc(N)cc21
InChIInChI=1S/C20H25N3O/c1-3-22(4-2)14-20(24)23-18-8-6-5-7-15(18)9-10-16-11-12-17(21)13-19(16)23/h5-8,11-13H,3-4,9-10,14,21H2,1-2H3
InChIKeyJYWCFTMBDWSWGV-UHFFFAOYSA-N
XLogP3.37
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone?
The IUPAC name of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone (CID 130314398) is 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone.
What is the SMILES notation for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone?
The canonical SMILES for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone is CCN(CC)CC(=O)N1c2ccccc2CCc2ccc(N)cc21.
What is the InChIKey of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone?
The InChIKey is JYWCFTMBDWSWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-3-22(4-2)14-20(24)23-18-8-6-5-7-15(18)9-10-16-11-12-17(21)13-19(16)23/h5-8,11-13H,3-4,9-10,14,21H2,1-2H3.
What are the key properties of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone?
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone has a molecular weight of 323.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone is sourced from PubChem (CID 130314398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).