1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione

C12H20N2O3 — CID 54916137

IUPAC1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
SMILESCCC(=O)N1CCCN(C(=O)CC(C)=O)CC1
InChIInChI=1S/C12H20N2O3/c1-3-11(16)13-5-4-6-14(8-7-13)12(17)9-10(2)15/h3-9H2,1-2H3
InChIKeyYFHPKGBDXBQOPA-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.44
Rot. Bonds3

About 1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione

1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione (PubChem CID 54916137) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
PubChem CID54916137
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
SMILESCCC(=O)N1CCCN(C(=O)CC(C)=O)CC1
InChIInChI=1S/C12H20N2O3/c1-3-11(16)13-5-4-6-14(8-7-13)12(17)9-10(2)15/h3-9H2,1-2H3
InChIKeyYFHPKGBDXBQOPA-UHFFFAOYSA-N
XLogP0.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
butan-2-one;1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 158896356
1-(azepan-1-yl)propan-1-one
CID 3613534
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 63308674
2-amino-N-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]acetamide
CID 54916224
1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
CID 177209805
2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61072901
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
CID 54876750
2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid
CID 76992793
2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61041301

Frequently Asked Questions

What is the IUPAC name of 1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione?
The IUPAC name of 1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione (CID 54916137) is 1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione is CCC(=O)N1CCCN(C(=O)CC(C)=O)CC1.
What is the InChIKey of 1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione?
The InChIKey is YFHPKGBDXBQOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-11(16)13-5-4-6-14(8-7-13)12(17)9-10(2)15/h3-9H2,1-2H3.
What are the key properties of 1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione?
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione has a molecular weight of 240.30 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione is sourced from PubChem (CID 54916137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).