1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one

C13H25N3O — CID 63151718

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H25N3O/c1-14-7-2-6-13(17)16-10-4-9-15-8-3-5-12(15)11-16/h12,14H,2-11H2,1H3
InChIKeyFTKLPGGBUDMZLZ-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.68
Rot. Bonds4

About 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one (PubChem CID 63151718) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one
PubChem CID63151718
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H25N3O/c1-14-7-2-6-13(17)16-10-4-9-15-8-3-5-12(15)11-16/h12,14H,2-11H2,1H3
InChIKeyFTKLPGGBUDMZLZ-UHFFFAOYSA-N
XLogP0.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 60841501
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
CID 63150889
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 54876488
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methylsulfonylpropan-1-one
CID 131912780
1-(3-piperazin-1-ylpiperidin-1-yl)pentan-1-one
CID 115270004
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
CID 54924244
4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119887452
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(butan-2-ylamino)ethanone
CID 55164061
1-[4-(methylamino)butanoyl]-3-[(sulfamoylamino)methyl]piperidine
CID 54873297
1-[4-(methylamino)butanoyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 119763223
1-(3-hydroxy-4-methylpiperidin-1-yl)-4-(methylamino)butan-1-one
CID 102957222
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-oxopentanoic acid
CID 54875608

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one (CID 63151718) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one is CNCCCC(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one?
The InChIKey is FTKLPGGBUDMZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-14-7-2-6-13(17)16-10-4-9-15-8-3-5-12(15)11-16/h12,14H,2-11H2,1H3.
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one has a molecular weight of 239.36 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 63151718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).