ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C19H19ClN2O2 — CID 19833915

IUPACethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILESCCO/C(=N\C(=O)CCl)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C19H19ClN2O2/c1-2-24-19(21-18(23)11-20)22-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-22/h3-10H,2,11-13H2,1H3/b21-19-
InChIKeyRNKIQZZGLIMILC-VZCXRCSSSA-N
MW342.83 g/mol
LogP3.83
Rot. Bonds2

About ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 19833915) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Nameethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID19833915
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Nameethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILESCCO/C(=N\C(=O)CCl)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C19H19ClN2O2/c1-2-24-19(21-18(23)11-20)22-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-22/h3-10H,2,11-13H2,1H3/b21-19-
InChIKeyRNKIQZZGLIMILC-VZCXRCSSSA-N
XLogP3.83
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 19833915) is ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is CCO/C(=N\C(=O)CCl)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is RNKIQZZGLIMILC-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-2-24-19(21-18(23)11-20)22-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-22/h3-10H,2,11-13H2,1H3/b21-19-.
What are the key properties of ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 342.83 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 19833915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).