2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C20H23N3O3 — CID 19833899

IUPAC2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OCCNC(=O)OCC)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C20H23N3O3/c1-2-25-20(24)22-11-12-26-19(21)23-13-15-7-3-5-9-17(15)18-10-6-4-8-16(18)14-23/h3-10,21H,2,11-14H2,1H3,(H,22,24)/b21-19-
InChIKeyKZXHCBQGSLPABX-VZCXRCSSSA-N
MW353.42 g/mol
LogP3.37
Rot. Bonds4

About 2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 19833899) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Name2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID19833899
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OCCNC(=O)OCC)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C20H23N3O3/c1-2-25-20(24)22-11-12-26-19(21)23-13-15-7-3-5-9-17(15)18-10-6-4-8-16(18)14-23/h3-10,21H,2,11-14H2,1H3,(H,22,24)/b21-19-
InChIKeyKZXHCBQGSLPABX-VZCXRCSSSA-N
XLogP3.37
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of 2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 19833899) is 2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for 2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for 2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is [H]/N=C(\OCCNC(=O)OCC)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of 2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is KZXHCBQGSLPABX-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-25-20(24)22-11-12-26-19(21)23-13-15-7-3-5-9-17(15)18-10-6-4-8-16(18)14-23/h3-10,21H,2,11-14H2,1H3,(H,22,24)/b21-19-.
What are the key properties of 2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 353.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonylamino)ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 19833899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).