1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone

C8H14N2O — CID 121370345

IUPAC1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone
SMILESCC(=O)N1C/C=C\CNCC1
InChIInChI=1S/C8H14N2O/c1-8(11)10-6-3-2-4-9-5-7-10/h2-3,9H,4-7H2,1H3/b3-2-
InChIKeyIPQLATIQVYDOLU-IHWYPQMZSA-N
MW154.21 g/mol
LogP-0.01
Rot. Bonds

About 1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone

1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone (PubChem CID 121370345) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone
PubChem CID121370345
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone
SMILESCC(=O)N1C/C=C\CNCC1
InChIInChI=1S/C8H14N2O/c1-8(11)10-6-3-2-4-9-5-7-10/h2-3,9H,4-7H2,1H3/b3-2-
InChIKeyIPQLATIQVYDOLU-IHWYPQMZSA-N
XLogP-0.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethene;1-piperazin-1-ylethanone
CID 145071339
phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
CID 123797784
1-(4-acetylpiperazin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 28507184
CID 159453114
CID 159453114
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
4-acetylpiperazin-2-one
CID 12744517
1-[4-[2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-1-yl]ethanone
CID 178104627
2-methylfuran;1-piperazin-1-ylethanone
CID 143298157
1-(3-piperazin-1-ylazetidin-1-yl)ethanone
CID 59625808
1-(4-methoxyphenyl)piperazine;1-piperazin-1-ylethanone
CID 173297247
1-(azetidin-1-yl)ethanone
CID 14061673
1-(3-methylpiperazin-1-yl)ethanone
CID 10749289

Frequently Asked Questions

What is the IUPAC name of 1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone?
The IUPAC name of 1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone (CID 121370345) is 1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone.
What is the SMILES notation for 1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone?
The canonical SMILES for 1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone is CC(=O)N1C/C=C\CNCC1.
What is the InChIKey of 1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone?
The InChIKey is IPQLATIQVYDOLU-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H14N2O/c1-8(11)10-6-3-2-4-9-5-7-10/h2-3,9H,4-7H2,1H3/b3-2-.
What are the key properties of 1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone?
1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone has a molecular weight of 154.21 g/mol, XLogP of -0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone is sourced from PubChem (CID 121370345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).