3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one

C13H26N4O — CID 70648297

IUPAC3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one
SMILESC=C1NC(CCCCN)C(=O)NC1CCCCN
InChIInChI=1S/C13H26N4O/c1-10-11(6-2-4-8-14)17-13(18)12(16-10)7-3-5-9-15/h11-12,16H,1-9,14-15H2,(H,17,18)
InChIKeyVXSNDQHHZLDILC-UHFFFAOYSA-N
MW254.38 g/mol
LogP0.21
Rot. Bonds8

About 3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one

3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one (PubChem CID 70648297) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one.

Molecular Properties

Compound Name3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one
PubChem CID70648297
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one
SMILESC=C1NC(CCCCN)C(=O)NC1CCCCN
InChIInChI=1S/C13H26N4O/c1-10-11(6-2-4-8-14)17-13(18)12(16-10)7-3-5-9-15/h11-12,16H,1-9,14-15H2,(H,17,18)
InChIKeyVXSNDQHHZLDILC-UHFFFAOYSA-N
XLogP0.21
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one?
The IUPAC name of 3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one (CID 70648297) is 3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one.
What is the SMILES notation for 3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one?
The canonical SMILES for 3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one is C=C1NC(CCCCN)C(=O)NC1CCCCN.
What is the InChIKey of 3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one?
The InChIKey is VXSNDQHHZLDILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-10-11(6-2-4-8-14)17-13(18)12(16-10)7-3-5-9-15/h11-12,16H,1-9,14-15H2,(H,17,18).
What are the key properties of 3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one?
3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one has a molecular weight of 254.38 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-aminobutyl)-5-methylidenepiperazin-2-one is sourced from PubChem (CID 70648297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).