3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one

C15H27N5O — CID 62939450

IUPAC3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N2CCN(CCCCN)CC2)c1=O
InChIInChI=1S/C15H27N5O/c1-13(2)20-8-6-17-14(15(20)21)19-11-9-18(10-12-19)7-4-3-5-16/h6,8,13H,3-5,7,9-12,16H2,1-2H3
InChIKeyDIHBFFNOUPWXKA-UHFFFAOYSA-N
MW293.41 g/mol
LogP0.69
Rot. Bonds6

About 3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one

3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one (PubChem CID 62939450) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one
PubChem CID62939450
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N2CCN(CCCCN)CC2)c1=O
InChIInChI=1S/C15H27N5O/c1-13(2)20-8-6-17-14(15(20)21)19-11-9-18(10-12-19)7-4-3-5-16/h6,8,13H,3-5,7,9-12,16H2,1-2H3
InChIKeyDIHBFFNOUPWXKA-UHFFFAOYSA-N
XLogP0.69
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one (CID 62939450) is 3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(N2CCN(CCCCN)CC2)c1=O.
What is the InChIKey of 3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one?
The InChIKey is DIHBFFNOUPWXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-13(2)20-8-6-17-14(15(20)21)19-11-9-18(10-12-19)7-4-3-5-16/h6,8,13H,3-5,7,9-12,16H2,1-2H3.
What are the key properties of 3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one?
3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one has a molecular weight of 293.41 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminobutyl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 62939450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).