1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one

C15H31N3O — CID 43251875

IUPAC1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCCN(CCCCN)CC1
InChIInChI=1S/C15H31N3O/c1-14(2)6-7-15(19)18-11-5-10-17(12-13-18)9-4-3-8-16/h14H,3-13,16H2,1-2H3
InChIKeyNEOLFSSIXXUKMP-UHFFFAOYSA-N
MW269.43 g/mol
LogP1.70
Rot. Bonds7

About 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one

1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one (PubChem CID 43251875) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
PubChem CID43251875
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCCN(CCCCN)CC1
InChIInChI=1S/C15H31N3O/c1-14(2)6-7-15(19)18-11-5-10-17(12-13-18)9-4-3-8-16/h14H,3-13,16H2,1-2H3
InChIKeyNEOLFSSIXXUKMP-UHFFFAOYSA-N
XLogP1.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 51.70
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

1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
1-[4-(4-aminobutyl)piperazin-1-yl]-3-methylbutan-1-one
CID 43251848
3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 60963917
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 43252419
6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 43251686
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279
4-[4-(4-methylpentyl)piperazin-1-yl]butan-1-amine
CID 83155485
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253151
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 61277558

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one (CID 43251875) is 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1CCCN(CCCCN)CC1.
What is the InChIKey of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The InChIKey is NEOLFSSIXXUKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-14(2)6-7-15(19)18-11-5-10-17(12-13-18)9-4-3-8-16/h14H,3-13,16H2,1-2H3.
What are the key properties of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one has a molecular weight of 269.43 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 43251875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).