1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one

C10H21N3O — CID 60842229

IUPAC1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCCNCC1
InChIInChI=1S/C10H21N3O/c1-11-5-2-4-10(14)13-8-3-6-12-7-9-13/h11-12H,2-9H2,1H3
InChIKeyMCRZRVUULBEOEH-UHFFFAOYSA-N
MW199.30 g/mol
LogP-0.19
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one

1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one (PubChem CID 60842229) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one
PubChem CID60842229
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCCNCC1
InChIInChI=1S/C10H21N3O/c1-11-5-2-4-10(14)13-8-3-6-12-7-9-13/h11-12H,2-9H2,1H3
InChIKeyMCRZRVUULBEOEH-UHFFFAOYSA-N
XLogP-0.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(methylamino)-1-piperazin-1-ylpentan-1-one
CID 154943058
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
CID 119416641
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
1-(1,4-diazepan-1-yl)-5-hydroxypentan-1-one
CID 79199915
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
4-(methylamino)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 60840946
5-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 82848388
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
N-(4-oxo-4-piperazin-1-ylbutyl)propanamide
CID 28709367
1-(3-azaspiro[5.5]undecan-3-yl)-4-(methylamino)butan-1-one
CID 62930046
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide
CID 119418551

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one (CID 60842229) is 1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one is CNCCCC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one?
The InChIKey is MCRZRVUULBEOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-11-5-2-4-10(14)13-8-3-6-12-7-9-13/h11-12H,2-9H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one?
1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one has a molecular weight of 199.30 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 60842229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).