1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one

C13H24N2O — CID 134242633

IUPAC1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC(CCCCN)CC1
InChIInChI=1S/C13H24N2O/c1-2-5-13(16)15-10-7-12(8-11-15)6-3-4-9-14/h2,12H,1,3-11,14H2
InChIKeyASSHKAWOXVKSDB-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.93
Rot. Bonds6

About 1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one

1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one (PubChem CID 134242633) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one
PubChem CID134242633
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC(CCCCN)CC1
InChIInChI=1S/C13H24N2O/c1-2-5-13(16)15-10-7-12(8-11-15)6-3-4-9-14/h2,12H,1,3-11,14H2
InChIKeyASSHKAWOXVKSDB-UHFFFAOYSA-N
XLogP1.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one (CID 134242633) is 1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCC(CCCCN)CC1.
What is the InChIKey of 1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one?
The InChIKey is ASSHKAWOXVKSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-2-5-13(16)15-10-7-12(8-11-15)6-3-4-9-14/h2,12H,1,3-11,14H2.
What are the key properties of 1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one?
1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one has a molecular weight of 224.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutyl)piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 134242633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).