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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Related Compounds

Denatonium
CID 15488
Tiracizine
CID 71264
Pincainide
CID 71267
Tiracizine hydrochloride
CID 107750
Ethanone, 1-(3-amino-10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)-, hydrochloride (1:1)
CID 2876206
N,N'-DI(O-Tolyl)oxamide
CID 223396
Carbamic acid, (5-(aminoacetyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 798455
ethyl (5-(diethylglycyl)-10,11-dihydro-5H-dibenzo(b,f)azepin-3-yl)carbamate
CID 969470
4-acetyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2862158
ethoxy-N-[5-(2-piperidylacetyl)(10H,11H-dibenzo[b,f]azepin-3-yl)]carboxamide
CID 1129891
Denatonium chloride
CID 15487
2-(Diethylamino)-2',4'-acetoxylidide
CID 28447

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).