1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone

C14H20N2O2 — CID 114335676

IUPAC1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone
SMILESCCOCC(=O)N1CCCC(N)c2ccccc21
InChIInChI=1S/C14H20N2O2/c1-2-18-10-14(17)16-9-5-7-12(15)11-6-3-4-8-13(11)16/h3-4,6,8,12H,2,5,7,9-10,15H2,1H3
InChIKeyZLSMUPZKCGGRCQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.85
Rot. Bonds3

About 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone

1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone (PubChem CID 114335676) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone.

Molecular Properties

Compound Name1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone
PubChem CID114335676
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone
SMILESCCOCC(=O)N1CCCC(N)c2ccccc21
InChIInChI=1S/C14H20N2O2/c1-2-18-10-14(17)16-9-5-7-12(15)11-6-3-4-8-13(11)16/h3-4,6,8,12H,2,5,7,9-10,15H2,1H3
InChIKeyZLSMUPZKCGGRCQ-UHFFFAOYSA-N
XLogP1.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone?
The IUPAC name of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone (CID 114335676) is 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone.
What is the SMILES notation for 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone?
The canonical SMILES for 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone is CCOCC(=O)N1CCCC(N)c2ccccc21.
What is the InChIKey of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone?
The InChIKey is ZLSMUPZKCGGRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-18-10-14(17)16-9-5-7-12(15)11-6-3-4-8-13(11)16/h3-4,6,8,12H,2,5,7,9-10,15H2,1H3.
What are the key properties of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone?
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone has a molecular weight of 248.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone is sourced from PubChem (CID 114335676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).