1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone

C21H24N2O — CID 68892457

IUPAC1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCCN(CC)c1ccc2c(c1)C=Cc1ccccc1N(C(C)=O)C2
InChIInChI=1S/C21H24N2O/c1-4-22(5-2)20-13-12-19-15-23(16(3)24)21-9-7-6-8-17(21)10-11-18(19)14-20/h6-14H,4-5,15H2,1-3H3
InChIKeyNDAIRMLYOFROCQ-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.57
Rot. Bonds3

About 1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 68892457) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID68892457
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCCN(CC)c1ccc2c(c1)C=Cc1ccccc1N(C(C)=O)C2
InChIInChI=1S/C21H24N2O/c1-4-22(5-2)20-13-12-19-15-23(16(3)24)21-9-7-6-8-17(21)10-11-18(19)14-20/h6-14H,4-5,15H2,1-3H3
InChIKeyNDAIRMLYOFROCQ-UHFFFAOYSA-N
XLogP4.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 68892457) is 1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone is CCN(CC)c1ccc2c(c1)C=Cc1ccccc1N(C(C)=O)C2.
What is the InChIKey of 1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is NDAIRMLYOFROCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-4-22(5-2)20-13-12-19-15-23(16(3)24)21-9-7-6-8-17(21)10-11-18(19)14-20/h6-14H,4-5,15H2,1-3H3.
What are the key properties of 1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 320.44 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 68892457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).