1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one

C26H34N2O — CID 142131388

IUPAC1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC1(CCNCCCN2C(=O)CCCc3ccccc32)C=CC2=C1CCC=C2
InChIInChI=1S/C26H34N2O/c1-2-26(16-15-21-9-3-5-12-23(21)26)17-19-27-18-8-20-28-24-13-6-4-10-22(24)11-7-14-25(28)29/h3-4,6,9-10,13,15-16,27H,2,5,7-8,11-12,14,17-20H2,1H3
InChIKeyXCAGGLBTEBXLTO-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.34
Rot. Bonds8

About 1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one

1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 142131388) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID142131388
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC1(CCNCCCN2C(=O)CCCc3ccccc32)C=CC2=C1CCC=C2
InChIInChI=1S/C26H34N2O/c1-2-26(16-15-21-9-3-5-12-23(21)26)17-19-27-18-8-20-28-24-13-6-4-10-22(24)11-7-14-25(28)29/h3-4,6,9-10,13,15-16,27H,2,5,7-8,11-12,14,17-20H2,1H3
InChIKeyXCAGGLBTEBXLTO-UHFFFAOYSA-N
XLogP5.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 142131388) is 1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one is CCC1(CCNCCCN2C(=O)CCCc3ccccc32)C=CC2=C1CCC=C2.
What is the InChIKey of 1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is XCAGGLBTEBXLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O/c1-2-26(16-15-21-9-3-5-12-23(21)26)17-19-27-18-8-20-28-24-13-6-4-10-22(24)11-7-14-25(28)29/h3-4,6,9-10,13,15-16,27H,2,5,7-8,11-12,14,17-20H2,1H3.
What are the key properties of 1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 390.57 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 142131388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).