2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one

C15H21NO3 — CID 162637387

IUPAC2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCOCCOCCN1Cc2ccccc2CCC1=O
InChIInChI=1S/C15H21NO3/c1-18-10-11-19-9-8-16-12-14-5-3-2-4-13(14)6-7-15(16)17/h2-5H,6-12H2,1H3
InChIKeyABQIRWGRRDASLV-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.62
Rot. Bonds6

About 2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one

2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 162637387) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one
PubChem CID162637387
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCOCCOCCN1Cc2ccccc2CCC1=O
InChIInChI=1S/C15H21NO3/c1-18-10-11-19-9-8-16-12-14-5-3-2-4-13(14)6-7-15(16)17/h2-5H,6-12H2,1H3
InChIKeyABQIRWGRRDASLV-UHFFFAOYSA-N
XLogP1.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.62
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 2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one (CID 162637387) is 2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one is COCCOCCN1Cc2ccccc2CCC1=O.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The InChIKey is ABQIRWGRRDASLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-18-10-11-19-9-8-16-12-14-5-3-2-4-13(14)6-7-15(16)17/h2-5H,6-12H2,1H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one?
2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 263.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 162637387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).