(propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C18H19N3O — CID 88611551

IUPAC(propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\ON=C(C)C)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C18H19N3O/c1-13(2)20-22-18(19)21-11-14-7-3-5-9-16(14)17-10-6-4-8-15(17)12-21/h3-10,19H,11-12H2,1-2H3/b19-18-
InChIKeyNARLQNLLIKDYRT-HNENSFHCSA-N
MW293.37 g/mol
LogP4.02
Rot. Bonds1

About (propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

(propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 88611551) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is (propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID88611551
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name(propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\ON=C(C)C)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C18H19N3O/c1-13(2)20-22-18(19)21-11-14-7-3-5-9-16(14)17-10-6-4-8-15(17)12-21/h3-10,19H,11-12H2,1-2H3/b19-18-
InChIKeyNARLQNLLIKDYRT-HNENSFHCSA-N
XLogP4.02
TPSA48.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of (propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 88611551) is (propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for (propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for (propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is [H]/N=C(\ON=C(C)C)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of (propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is NARLQNLLIKDYRT-HNENSFHCSA-N. The full InChI is InChI=1S/C18H19N3O/c1-13(2)20-22-18(19)21-11-14-7-3-5-9-16(14)17-10-6-4-8-15(17)12-21/h3-10,19H,11-12H2,1-2H3/b19-18-.
What are the key properties of (propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
(propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 293.37 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 88611551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).