benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride

C22H21ClN2O — CID 19833991

IUPACbenzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCc1ccccc1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C22H20N2O.ClH/c23-22(25-16-17-8-2-1-3-9-17)24-14-18-10-4-6-12-20(18)21-13-7-5-11-19(21)15-24;/h1-13,23H,14-16H2;1H/b23-22-;
InChIKeyLPWUNCISHVKKBY-YJACDMIVSA-N
MW364.88 g/mol
LogP5.24
Rot. Bonds2

About benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride

benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride (PubChem CID 19833991) has the molecular formula C22H21ClN2O and a molecular weight of 364.88 g/mol. Its IUPAC name is benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride.

Molecular Properties

Compound Namebenzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride
PubChem CID19833991
Molecular FormulaC22H21ClN2O
Molecular Weight364.88 g/mol
Exact Mass364.13
IUPAC Namebenzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCc1ccccc1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C22H20N2O.ClH/c23-22(25-16-17-8-2-1-3-9-17)24-14-18-10-4-6-12-20(18)21-13-7-5-11-19(21)15-24;/h1-13,23H,14-16H2;1H/b23-22-;
InChIKeyLPWUNCISHVKKBY-YJACDMIVSA-N
XLogP5.24
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.24
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 benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride?
The IUPAC name of benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride (CID 19833991) is benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride.
What is the SMILES notation for benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride?
The canonical SMILES for benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride is Cl.[H]/N=C(\OCc1ccccc1)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride?
The InChIKey is LPWUNCISHVKKBY-YJACDMIVSA-N. The full InChI is InChI=1S/C22H20N2O.ClH/c23-22(25-16-17-8-2-1-3-9-17)24-14-18-10-4-6-12-20(18)21-13-7-5-11-19(21)15-24;/h1-13,23H,14-16H2;1H/b23-22-;.
What are the key properties of benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride?
benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride has a molecular weight of 364.88 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride is sourced from PubChem (CID 19833991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).