1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one

C13H22N2O — CID 119415239

IUPAC1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one
SMILESC=CCC(CC=C)C(=O)N1CCCNCC1
InChIInChI=1S/C13H22N2O/c1-3-6-12(7-4-2)13(16)15-10-5-8-14-9-11-15/h3-4,12,14H,1-2,5-11H2
InChIKeyAHDSCZVUEBIZDU-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.58
Rot. Bonds5

About 1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one

1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one (PubChem CID 119415239) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one
PubChem CID119415239
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one
SMILESC=CCC(CC=C)C(=O)N1CCCNCC1
InChIInChI=1S/C13H22N2O/c1-3-6-12(7-4-2)13(16)15-10-5-8-14-9-11-15/h3-4,12,14H,1-2,5-11H2
InChIKeyAHDSCZVUEBIZDU-UHFFFAOYSA-N
XLogP1.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one (CID 119415239) is 1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one is C=CCC(CC=C)C(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one?
The InChIKey is AHDSCZVUEBIZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-6-12(7-4-2)13(16)15-10-5-8-14-9-11-15/h3-4,12,14H,1-2,5-11H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one?
1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one is sourced from PubChem (CID 119415239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).