ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate

C20H23N3O2 — CID 122579357

IUPACethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccccc3CCn3ccnc32)CC1
InChIInChI=1S/C20H23N3O2/c1-2-25-20(24)23-12-8-16(9-13-23)18-17-6-4-3-5-15(17)7-11-22-14-10-21-19(18)22/h3-6,10,14H,2,7-9,11-13H2,1H3
InChIKeyUFWHHEFDNNXVSN-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.49
Rot. Bonds1

About ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate

ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate (PubChem CID 122579357) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate
PubChem CID122579357
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Nameethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccccc3CCn3ccnc32)CC1
InChIInChI=1S/C20H23N3O2/c1-2-25-20(24)23-12-8-16(9-13-23)18-17-6-4-3-5-15(17)7-11-22-14-10-21-19(18)22/h3-6,10,14H,2,7-9,11-13H2,1H3
InChIKeyUFWHHEFDNNXVSN-UHFFFAOYSA-N
XLogP3.49
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate (CID 122579357) is ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccccc3CCn3ccnc32)CC1.
What is the InChIKey of ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate?
The InChIKey is UFWHHEFDNNXVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-25-20(24)23-12-8-16(9-13-23)18-17-6-4-3-5-15(17)7-11-22-14-10-21-19(18)22/h3-6,10,14H,2,7-9,11-13H2,1H3.
What are the key properties of ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate?
ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 122579357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).