ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C23H24N2O2 — CID 19833913

IUPACethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILESC/C=C/C=C/C(=O)/N=C(\OCC)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C23H24N2O2/c1-3-5-6-15-22(26)24-23(27-4-2)25-16-18-11-7-9-13-20(18)21-14-10-8-12-19(21)17-25/h3,5-15H,4,16-17H2,1-2H3/b5-3+,15-6+,24-23-
InChIKeyJIWNHTOBKPGITL-BEGHECNQSA-N
MW360.46 g/mol
LogP4.72
Rot. Bonds3

About ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 19833913) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Nameethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID19833913
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Nameethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILESC/C=C/C=C/C(=O)/N=C(\OCC)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C23H24N2O2/c1-3-5-6-15-22(26)24-23(27-4-2)25-16-18-11-7-9-13-20(18)21-14-10-8-12-19(21)17-25/h3,5-15H,4,16-17H2,1-2H3/b5-3+,15-6+,24-23-
InChIKeyJIWNHTOBKPGITL-BEGHECNQSA-N
XLogP4.72
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.72
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 19833913) is ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is C/C=C/C=C/C(=O)/N=C(\OCC)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is JIWNHTOBKPGITL-BEGHECNQSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-3-5-6-15-22(26)24-23(27-4-2)25-16-18-11-7-9-13-20(18)21-14-10-8-12-19(21)17-25/h3,5-15H,4,16-17H2,1-2H3/b5-3+,15-6+,24-23-.
What are the key properties of ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 360.46 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 19833913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).