3-(4-aminobutyl)-6-methylpiperazine-2,5-dione

C9H17N3O2 — CID 10035657

IUPAC3-(4-aminobutyl)-6-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(CCCCN)NC1=O
InChIInChI=1S/C9H17N3O2/c1-6-8(13)12-7(9(14)11-6)4-2-3-5-10/h6-7H,2-5,10H2,1H3,(H,11,14)(H,12,13)
InChIKeyLRRWDPZPZXMLEY-UHFFFAOYSA-N
MW199.25 g/mol
LogP-0.88
Rot. Bonds4

About 3-(4-aminobutyl)-6-methylpiperazine-2,5-dione

3-(4-aminobutyl)-6-methylpiperazine-2,5-dione (PubChem CID 10035657) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(4-aminobutyl)-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-(4-aminobutyl)-6-methylpiperazine-2,5-dione
PubChem CID10035657
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name3-(4-aminobutyl)-6-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(CCCCN)NC1=O
InChIInChI=1S/C9H17N3O2/c1-6-8(13)12-7(9(14)11-6)4-2-3-5-10/h6-7H,2-5,10H2,1H3,(H,11,14)(H,12,13)
InChIKeyLRRWDPZPZXMLEY-UHFFFAOYSA-N
XLogP-0.88
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-aminobutyl)-6-methylpiperazine-2,5-dione?
The IUPAC name of 3-(4-aminobutyl)-6-methylpiperazine-2,5-dione (CID 10035657) is 3-(4-aminobutyl)-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-(4-aminobutyl)-6-methylpiperazine-2,5-dione?
The canonical SMILES for 3-(4-aminobutyl)-6-methylpiperazine-2,5-dione is CC1NC(=O)C(CCCCN)NC1=O.
What is the InChIKey of 3-(4-aminobutyl)-6-methylpiperazine-2,5-dione?
The InChIKey is LRRWDPZPZXMLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-6-8(13)12-7(9(14)11-6)4-2-3-5-10/h6-7H,2-5,10H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 3-(4-aminobutyl)-6-methylpiperazine-2,5-dione?
3-(4-aminobutyl)-6-methylpiperazine-2,5-dione has a molecular weight of 199.25 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 10035657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).