ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate

C20H21NO3 — CID 86753033

IUPACethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)N1c2ccccc2CCCc2ccccc21
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)19(14-22)21-17-12-5-3-8-15(17)10-7-11-16-9-4-6-13-18(16)21/h3-6,8-9,12-14,19H,2,7,10-11H2,1H3
InChIKeyREVCCBZEQGKMQB-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.44
Rot. Bonds4

About ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate

ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate (PubChem CID 86753033) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate
PubChem CID86753033
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)N1c2ccccc2CCCc2ccccc21
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)19(14-22)21-17-12-5-3-8-15(17)10-7-11-16-9-4-6-13-18(16)21/h3-6,8-9,12-14,19H,2,7,10-11H2,1H3
InChIKeyREVCCBZEQGKMQB-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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N-butyl-N-methyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate (CID 86753033) is ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate is CCOC(=O)C(C=O)N1c2ccccc2CCCc2ccccc21.
What is the InChIKey of ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate?
The InChIKey is REVCCBZEQGKMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-24-20(23)19(14-22)21-17-12-5-3-8-15(17)10-7-11-16-9-4-6-13-18(16)21/h3-6,8-9,12-14,19H,2,7,10-11H2,1H3.
What are the key properties of ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate?
ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate has a molecular weight of 323.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate is sourced from PubChem (CID 86753033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).