2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C23H22N2O — CID 19833923

IUPAC2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OCCc1ccccc1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C23H22N2O/c24-23(26-15-14-18-8-2-1-3-9-18)25-16-19-10-4-6-12-21(19)22-13-7-5-11-20(22)17-25/h1-13,24H,14-17H2/b24-23-
InChIKeyTUAGEBLFNWPGLQ-VHXPQNKSSA-N
MW342.44 g/mol
LogP4.86
Rot. Bonds3

About 2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 19833923) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Name2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID19833923
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OCCc1ccccc1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C23H22N2O/c24-23(26-15-14-18-8-2-1-3-9-18)25-16-19-10-4-6-12-21(19)22-13-7-5-11-20(22)17-25/h1-13,24H,14-17H2/b24-23-
InChIKeyTUAGEBLFNWPGLQ-VHXPQNKSSA-N
XLogP4.86
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
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 2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of 2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 19833923) is 2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for 2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for 2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is [H]/N=C(\OCCc1ccccc1)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of 2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is TUAGEBLFNWPGLQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H22N2O/c24-23(26-15-14-18-8-2-1-3-9-18)25-16-19-10-4-6-12-21(19)22-13-7-5-11-20(22)17-25/h1-13,24H,14-17H2/b24-23-.
What are the key properties of 2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 342.44 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 19833923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).