1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one

C12H25N3O — CID 43251783

IUPAC1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(CCCCN)CC1
InChIInChI=1S/C12H25N3O/c1-11(2)12(16)15-9-7-14(8-10-15)6-4-3-5-13/h11H,3-10,13H2,1-2H3
InChIKeyYKLILFHWUIJFAR-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.53
Rot. Bonds5

About 1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one

1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 43251783) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID43251783
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(CCCCN)CC1
InChIInChI=1S/C12H25N3O/c1-11(2)12(16)15-9-7-14(8-10-15)6-4-3-5-13/h11H,3-10,13H2,1-2H3
InChIKeyYKLILFHWUIJFAR-UHFFFAOYSA-N
XLogP0.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.53
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)piperazin-1-yl]-2-methylbutan-1-one
CID 43251822
1-[4-(4-aminobutyl)piperazin-1-yl]-3-methylbutan-1-one
CID 43251848
1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 28705883
1-[4-(6-methoxyhexyl)piperazin-1-yl]-2-methylpropan-1-one
CID 165146296
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
CID 83147409
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279
1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 4069425
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
CID 43251391
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 43252419
methyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 174315697
4-[4-(4-methylpentyl)piperazin-1-yl]butan-1-amine
CID 83155485
4-(3-aminopropyl)-N,N-diethylpiperazine-1-carboxamide
CID 79153561

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one (CID 43251783) is 1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(CCCCN)CC1.
What is the InChIKey of 1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is YKLILFHWUIJFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-11(2)12(16)15-9-7-14(8-10-15)6-4-3-5-13/h11H,3-10,13H2,1-2H3.
What are the key properties of 1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 43251783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).