1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one

C13H24N2O3 — CID 113227408

IUPAC1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCCOCC(=O)N1CCCN(C(=O)CC)CC1
InChIInChI=1S/C13H24N2O3/c1-3-10-18-11-13(17)15-7-5-6-14(8-9-15)12(16)4-2/h3-11H2,1-2H3
InChIKeyMHXSUDPCTWKSNF-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.88
Rot. Bonds5

About 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 113227408) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID113227408
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCCOCC(=O)N1CCCN(C(=O)CC)CC1
InChIInChI=1S/C13H24N2O3/c1-3-10-18-11-13(17)15-7-5-6-14(8-9-15)12(16)4-2/h3-11H2,1-2H3
InChIKeyMHXSUDPCTWKSNF-UHFFFAOYSA-N
XLogP0.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid
CID 61328087
1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride
CID 119415667
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
CID 177209805
1-(azepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60716245
1-(azocan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 103601645
1-(azepan-1-yl)propan-1-one
CID 3613534
4-methyl-1-(2-propoxyacetyl)piperidine-4-carboxylic acid
CID 103932837
1-(3-aminopiperidin-1-yl)-2-propoxyethanone;hydrochloride
CID 119378739
2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547676
2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid
CID 55004213
1-[4-(ethylamino)piperidin-1-yl]-2-propoxyethanone
CID 107937213

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one (CID 113227408) is 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one is CCCOCC(=O)N1CCCN(C(=O)CC)CC1.
What is the InChIKey of 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is MHXSUDPCTWKSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-10-18-11-13(17)15-7-5-6-14(8-9-15)12(16)4-2/h3-11H2,1-2H3.
What are the key properties of 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 256.35 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 113227408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).