1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione

C14H25N3O3 — CID 53244427

IUPAC1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(C(=O)CCCCCN)CC1
InChIInChI=1S/C14H25N3O3/c1-12(18)11-14(20)17-9-7-16(8-10-17)13(19)5-3-2-4-6-15/h2-11,15H2,1H3
InChIKeyISBLYNHHDOKBBQ-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.16
Rot. Bonds7

About 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione

1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione (PubChem CID 53244427) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione
PubChem CID53244427
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(C(=O)CCCCCN)CC1
InChIInChI=1S/C14H25N3O3/c1-12(18)11-14(20)17-9-7-16(8-10-17)13(19)5-3-2-4-6-15/h2-11,15H2,1H3
InChIKeyISBLYNHHDOKBBQ-UHFFFAOYSA-N
XLogP0.16
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione (CID 53244427) is 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCN(C(=O)CCCCCN)CC1.
What is the InChIKey of 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione?
The InChIKey is ISBLYNHHDOKBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-12(18)11-14(20)17-9-7-16(8-10-17)13(19)5-3-2-4-6-15/h2-11,15H2,1H3.
What are the key properties of 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione?
1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione has a molecular weight of 283.37 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione is sourced from PubChem (CID 53244427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).