1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one

C14H19NO2 — CID 114336708

IUPAC1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCCOCCN1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H19NO2/c1-2-17-11-10-15-9-5-8-14(16)12-6-3-4-7-13(12)15/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyASVGKNJGRSKAPZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.51
Rot. Bonds4

About 1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one

1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336708) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336708
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCCOCCN1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H19NO2/c1-2-17-11-10-15-9-5-8-14(16)12-6-3-4-7-13(12)15/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyASVGKNJGRSKAPZ-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336708) is 1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one is CCOCCN1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is ASVGKNJGRSKAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-17-11-10-15-9-5-8-14(16)12-6-3-4-7-13(12)15/h3-4,6-7H,2,5,8-11H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one?
1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 233.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).