3-[3-aminopropyl(propyl)amino]azepan-2-one

C12H25N3O — CID 43137367

IUPAC3-[3-aminopropyl(propyl)amino]azepan-2-one
SMILESCCCN(CCCN)C1CCCCNC1=O
InChIInChI=1S/C12H25N3O/c1-2-9-15(10-5-7-13)11-6-3-4-8-14-12(11)16/h11H,2-10,13H2,1H3,(H,14,16)
InChIKeyQEDZYFOWWGGBAB-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.72
Rot. Bonds6

About 3-[3-aminopropyl(propyl)amino]azepan-2-one

3-[3-aminopropyl(propyl)amino]azepan-2-one (PubChem CID 43137367) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[3-aminopropyl(propyl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[3-aminopropyl(propyl)amino]azepan-2-one
PubChem CID43137367
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-[3-aminopropyl(propyl)amino]azepan-2-one
SMILESCCCN(CCCN)C1CCCCNC1=O
InChIInChI=1S/C12H25N3O/c1-2-9-15(10-5-7-13)11-6-3-4-8-14-12(11)16/h11H,2-10,13H2,1H3,(H,14,16)
InChIKeyQEDZYFOWWGGBAB-UHFFFAOYSA-N
XLogP0.72
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-aminoethyl(ethyl)amino]azepan-2-one
CID 61350282
3-[(2-aminophenyl)methyl-propylamino]azepan-2-one
CID 43459941
3-[bis(2-hydroxyethyl)amino]azepan-2-one
CID 62021702
3-[ethyl(2-hydroxyethyl)amino]azepan-2-one
CID 62021591
3-(2-amino-N-propylanilino)azepan-2-one
CID 63230674
3-[2-aminoethyl(cyclobutyl)amino]azepan-2-one
CID 102875137
3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one
CID 43319071
3-[2-iodoethyl(methyl)amino]azepan-2-one
CID 131019285
2-(dipropylamino)cyclopentan-1-one
CID 43794618
4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11774708
benzyl N-[(3S)-2-oxopiperidin-3-yl]-N-propylcarbamate
CID 69260154
3-[3-hydroxybutyl(methyl)amino]azepan-2-one
CID 115773325

Frequently Asked Questions

What is the IUPAC name of 3-[3-aminopropyl(propyl)amino]azepan-2-one?
The IUPAC name of 3-[3-aminopropyl(propyl)amino]azepan-2-one (CID 43137367) is 3-[3-aminopropyl(propyl)amino]azepan-2-one.
What is the SMILES notation for 3-[3-aminopropyl(propyl)amino]azepan-2-one?
The canonical SMILES for 3-[3-aminopropyl(propyl)amino]azepan-2-one is CCCN(CCCN)C1CCCCNC1=O.
What is the InChIKey of 3-[3-aminopropyl(propyl)amino]azepan-2-one?
The InChIKey is QEDZYFOWWGGBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-2-9-15(10-5-7-13)11-6-3-4-8-14-12(11)16/h11H,2-10,13H2,1H3,(H,14,16).
What are the key properties of 3-[3-aminopropyl(propyl)amino]azepan-2-one?
3-[3-aminopropyl(propyl)amino]azepan-2-one has a molecular weight of 227.35 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-aminopropyl(propyl)amino]azepan-2-one is sourced from PubChem (CID 43137367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).