1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one

C13H27N3O — CID 28705883

IUPAC1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(CCCN)CC1
InChIInChI=1S/C13H27N3O/c1-3-12(4-2)13(17)16-10-8-15(9-11-16)7-5-6-14/h12H,3-11,14H2,1-2H3
InChIKeyQXPIEOOXGAXVMA-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.92
Rot. Bonds6

About 1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one

1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 28705883) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID28705883
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(CCCN)CC1
InChIInChI=1S/C13H27N3O/c1-3-12(4-2)13(17)16-10-8-15(9-11-16)7-5-6-14/h12H,3-11,14H2,1-2H3
InChIKeyQXPIEOOXGAXVMA-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-butylpiperazin-1-yl)-2-ethylbutan-1-one
CID 113072769
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43251822
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 43251783
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279
4-(3-aminopropyl)-N,N-diethylpiperazine-1-carboxamide
CID 79153561
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
CID 43251391
4-(3-aminopropyl)-N-ethylpiperazine-1-carboxamide
CID 43251283
[4-(3-aminopropyl)piperazin-1-yl]-piperidin-1-ylmethanone
CID 79155437
1-[4-(4-aminobutyl)piperazin-1-yl]-3-methylbutan-1-one
CID 43251848
3-(4-butylpiperazin-1-yl)propan-1-amine
CID 15485218
3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hydrochloride
CID 54610574
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 80665419

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one (CID 28705883) is 1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(CCCN)CC1.
What is the InChIKey of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is QXPIEOOXGAXVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-3-12(4-2)13(17)16-10-8-15(9-11-16)7-5-6-14/h12H,3-11,14H2,1-2H3.
What are the key properties of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 28705883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).