ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C19H20N2O2 — CID 19833916

IUPACethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILESCCO/C(=N\C(C)=O)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C19H20N2O2/c1-3-23-19(20-14(2)22)21-12-15-8-4-6-10-17(15)18-11-7-5-9-16(18)13-21/h4-11H,3,12-13H2,1-2H3/b20-19-
InChIKeyQUHZKZYNKYNEGA-VXPUYCOJSA-N
MW308.38 g/mol
LogP3.61
Rot. Bonds1

About ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 19833916) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Nameethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID19833916
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Nameethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILESCCO/C(=N\C(C)=O)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C19H20N2O2/c1-3-23-19(20-14(2)22)21-12-15-8-4-6-10-17(15)18-11-7-5-9-16(18)13-21/h4-11H,3,12-13H2,1-2H3/b20-19-
InChIKeyQUHZKZYNKYNEGA-VXPUYCOJSA-N
XLogP3.61
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 19833916) is ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is CCO/C(=N\C(C)=O)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is QUHZKZYNKYNEGA-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-3-23-19(20-14(2)22)21-12-15-8-4-6-10-17(15)18-11-7-5-9-16(18)13-21/h4-11H,3,12-13H2,1-2H3/b20-19-.
What are the key properties of ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 308.38 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-acetyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 19833916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).