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

C18H20N2O — CID 19833908

IUPACpropan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OC(C)C)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C18H20N2O/c1-13(2)21-18(19)20-11-14-7-3-5-9-16(14)17-10-6-4-8-15(17)12-20/h3-10,13,19H,11-12H2,1-2H3/b19-18-
InChIKeyYKQOGKRYZJZKJY-HNENSFHCSA-N
MW280.37 g/mol
LogP4.03
Rot. Bonds1

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

propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 19833908) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Namepropan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID19833908
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Namepropan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OC(C)C)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C18H20N2O/c1-13(2)21-18(19)20-11-14-7-3-5-9-16(14)17-10-6-4-8-15(17)12-20/h3-10,13,19H,11-12H2,1-2H3/b19-18-
InChIKeyYKQOGKRYZJZKJY-HNENSFHCSA-N
XLogP4.03
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.03
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 propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 19833908) is propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is [H]/N=C(\OC(C)C)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is YKQOGKRYZJZKJY-HNENSFHCSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13(2)21-18(19)20-11-14-7-3-5-9-16(14)17-10-6-4-8-15(17)12-20/h3-10,13,19H,11-12H2,1-2H3/b19-18-.
What are the key properties of propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 280.37 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 19833908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).