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

C13H27N3O — CID 43251859

IUPAC1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(CCCCN)CC1
InChIInChI=1S/C13H27N3O/c1-2-6-13(17)16-10-5-9-15(11-12-16)8-4-3-7-14/h2-12,14H2,1H3
InChIKeyXZKIHWROCCSXAC-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.06
Rot. Bonds6

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

1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 43251859) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID43251859
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(CCCCN)CC1
InChIInChI=1S/C13H27N3O/c1-2-6-13(17)16-10-5-9-15(11-12-16)8-4-3-7-14/h2-12,14H2,1H3
InChIKeyXZKIHWROCCSXAC-UHFFFAOYSA-N
XLogP1.06
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.06
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-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 43251686
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 43251389
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
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
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476
4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252867

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one (CID 43251859) is 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(CCCCN)CC1.
What is the InChIKey of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is XZKIHWROCCSXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-2-6-13(17)16-10-5-9-15(11-12-16)8-4-3-7-14/h2-12,14H2,1H3.
What are the key properties of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one?
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 241.38 g/mol, XLogP of 1.06, 6 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]butan-1-one is sourced from PubChem (CID 43251859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).