1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one

C17H35N3O — CID 82984279

IUPAC1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCCN(CCCCN)CC1
InChIInChI=1S/C17H35N3O/c1-3-8-16(9-4-2)17(21)20-13-7-12-19(14-15-20)11-6-5-10-18/h16H,3-15,18H2,1-2H3
InChIKeyCKHUPPITFREBOI-UHFFFAOYSA-N
MW297.49 g/mol
LogP2.48
Rot. Bonds9

About 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one

1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one (PubChem CID 82984279) has the molecular formula C17H35N3O and a molecular weight of 297.49 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
PubChem CID82984279
Molecular FormulaC17H35N3O
Molecular Weight297.49 g/mol
Exact Mass297.28
IUPAC Name1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCCN(CCCCN)CC1
InChIInChI=1S/C17H35N3O/c1-3-8-16(9-4-2)17(21)20-13-7-12-19(14-15-20)11-6-5-10-18/h16H,3-15,18H2,1-2H3
InChIKeyCKHUPPITFREBOI-UHFFFAOYSA-N
XLogP2.48
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 52.48
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-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
CID 43251391
1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 28705883
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one
CID 82987942
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
CID 83147409
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 43251783
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43251822
2-[4-[2-(aminomethyl)pentanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 65227502
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 43252419

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one (CID 82984279) is 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCCN(CCCCN)CC1.
What is the InChIKey of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one?
The InChIKey is CKHUPPITFREBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O/c1-3-8-16(9-4-2)17(21)20-13-7-12-19(14-15-20)11-6-5-10-18/h16H,3-15,18H2,1-2H3.
What are the key properties of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one?
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one has a molecular weight of 297.49 g/mol, XLogP of 2.48, 9 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]-2-propylpentan-1-one is sourced from PubChem (CID 82984279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).