1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione

C13H24N2O3 — CID 107506115

IUPAC1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione
SMILESCCCNC(COC)CN1C(=O)CCCCC1=O
InChIInChI=1S/C13H24N2O3/c1-3-8-14-11(10-18-2)9-15-12(16)6-4-5-7-13(15)17/h11,14H,3-10H2,1-2H3
InChIKeySHWASUKQJAFHNY-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.93
Rot. Bonds7

About 1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione

1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione (PubChem CID 107506115) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione
PubChem CID107506115
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione
SMILESCCCNC(COC)CN1C(=O)CCCCC1=O
InChIInChI=1S/C13H24N2O3/c1-3-8-14-11(10-18-2)9-15-12(16)6-4-5-7-13(15)17/h11,14H,3-10H2,1-2H3
InChIKeySHWASUKQJAFHNY-UHFFFAOYSA-N
XLogP0.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-2-(propylamino)propyl]-4-methylpiperazine-2,5-dione
CID 107506331
5-ethyl-2-[3-methoxy-2-(propylamino)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 107506475
1-[3-methoxy-2-(propylamino)propyl]-5-propylazepan-2-one
CID 107506266
1-[2-cyclopentyl-2-(propylamino)ethyl]azepane-2,7-dione
CID 104747332
1-[3-methoxy-2-(propylamino)propyl]-3-methyl-4H-quinazolin-2-one
CID 107506387
1-[2-(propylamino)butyl]piperidin-2-one
CID 62040592
2-[3-methoxy-2-(propylamino)propyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 107506432
4,4-dimethyl-1-[2-(propylamino)butyl]piperidine-2,6-dione
CID 62933776
1-(2,2-dimethoxyethyl)azepane-2,7-dione
CID 60976210
4-methyl-1-[2-(propylamino)pentyl]piperidine-2,6-dione
CID 79506645
1-[3-methoxy-2-(propylamino)propyl]-N,N-dimethylpiperidin-3-amine
CID 107505847
1-(4-cyclopentylpiperazin-1-yl)-3-methoxy-N-propylpropan-2-amine
CID 107505660

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione?
The IUPAC name of 1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione (CID 107506115) is 1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione.
What is the SMILES notation for 1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione?
The canonical SMILES for 1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione is CCCNC(COC)CN1C(=O)CCCCC1=O.
What is the InChIKey of 1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione?
The InChIKey is SHWASUKQJAFHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-8-14-11(10-18-2)9-15-12(16)6-4-5-7-13(15)17/h11,14H,3-10H2,1-2H3.
What are the key properties of 1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione?
1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione has a molecular weight of 256.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione is sourced from PubChem (CID 107506115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).