1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone

C14H20N2O — CID 156519555

IUPAC1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone
SMILESC/C=N/C(C)=C1/C=CN(C(C)=O)C(CC)=CC1
InChIInChI=1S/C14H20N2O/c1-5-14-8-7-13(11(3)15-6-2)9-10-16(14)12(4)17/h6,8-10H,5,7H2,1-4H3/b13-11+,15-6+
InChIKeySDLQJNQFERFILX-WLMSFPHESA-N
MW232.33 g/mol
LogP3.41
Rot. Bonds2

About 1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone

1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone (PubChem CID 156519555) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone
PubChem CID156519555
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone
SMILESC/C=N/C(C)=C1/C=CN(C(C)=O)C(CC)=CC1
InChIInChI=1S/C14H20N2O/c1-5-14-8-7-13(11(3)15-6-2)9-10-16(14)12(4)17/h6,8-10H,5,7H2,1-4H3/b13-11+,15-6+
InChIKeySDLQJNQFERFILX-WLMSFPHESA-N
XLogP3.41
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone?
The IUPAC name of 1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone (CID 156519555) is 1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone.
What is the SMILES notation for 1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone?
The canonical SMILES for 1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone is C/C=N/C(C)=C1/C=CN(C(C)=O)C(CC)=CC1.
What is the InChIKey of 1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone?
The InChIKey is SDLQJNQFERFILX-WLMSFPHESA-N. The full InChI is InChI=1S/C14H20N2O/c1-5-14-8-7-13(11(3)15-6-2)9-10-16(14)12(4)17/h6,8-10H,5,7H2,1-4H3/b13-11+,15-6+.
What are the key properties of 1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone?
1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone has a molecular weight of 232.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-2-ethyl-5-[1-(ethylideneamino)ethylidene]-4H-azepin-1-yl]ethanone is sourced from PubChem (CID 156519555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).