2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C24H31N3O2 — CID 19833905

IUPAC2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OCCO/N=C(/CC)CCCC)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C24H31N3O2/c1-3-5-12-21(4-2)26-29-16-15-28-24(25)27-17-19-10-6-8-13-22(19)23-14-9-7-11-20(23)18-27/h6-11,13-14,25H,3-5,12,15-18H2,1-2H3/b25-24-,26-21-
InChIKeyGTTATIJPLFQNJI-JVNGIKHNSA-N
MW393.53 g/mol
LogP5.59
Rot. Bonds8

About 2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 19833905) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Name2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID19833905
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OCCO/N=C(/CC)CCCC)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C24H31N3O2/c1-3-5-12-21(4-2)26-29-16-15-28-24(25)27-17-19-10-6-8-13-22(19)23-14-9-7-11-20(23)18-27/h6-11,13-14,25H,3-5,12,15-18H2,1-2H3/b25-24-,26-21-
InChIKeyGTTATIJPLFQNJI-JVNGIKHNSA-N
XLogP5.59
TPSA57.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of 2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 19833905) is 2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for 2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for 2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is [H]/N=C(\OCCO/N=C(/CC)CCCC)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of 2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is GTTATIJPLFQNJI-JVNGIKHNSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-5-12-21(4-2)26-29-16-15-28-24(25)27-17-19-10-6-8-13-22(19)23-14-9-7-11-20(23)18-27/h6-11,13-14,25H,3-5,12,15-18H2,1-2H3/b25-24-,26-21-.
What are the key properties of 2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 393.53 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 19833905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).