1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone

C14H27NO3 — CID 114018464

IUPAC1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCCCCC1CC(C)O
InChIInChI=1S/C14H27NO3/c1-3-9-18-11-14(17)15-8-6-4-5-7-13(15)10-12(2)16/h12-13,16H,3-11H2,1-2H3
InChIKeyFGANZBPFECPVSL-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.96
Rot. Bonds6

About 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone

1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone (PubChem CID 114018464) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone
PubChem CID114018464
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCCCCC1CC(C)O
InChIInChI=1S/C14H27NO3/c1-3-9-18-11-14(17)15-8-6-4-5-7-13(15)10-12(2)16/h12-13,16H,3-11H2,1-2H3
InChIKeyFGANZBPFECPVSL-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone 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

1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone
CID 112603248
1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 79548971
1-[2-(2-hydroxypropyl)piperidin-1-yl]nonan-1-one
CID 79536446
1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one
CID 79560929
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 79546453
1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one
CID 107939106
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
N-ethyl-2-(2-hydroxypropyl)-N-methylazepane-1-carboxamide
CID 79559941
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylpropan-1-one
CID 79549260
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylethanone
CID 79548822
2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid
CID 104689142
ethyl (2S)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 56933985

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone (CID 114018464) is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone is CCCOCC(=O)N1CCCCCC1CC(C)O.
What is the InChIKey of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone?
The InChIKey is FGANZBPFECPVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-3-9-18-11-14(17)15-8-6-4-5-7-13(15)10-12(2)16/h12-13,16H,3-11H2,1-2H3.
What are the key properties of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone?
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone has a molecular weight of 257.37 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone is sourced from PubChem (CID 114018464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).