3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione

C32H50N6O2 — CID 66669060

IUPAC3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione
SMILESCCCCc1ccc(CNCCCCC2NC(=O)C(CCCCNCc3ccc(CCCC)cn3)NC2=O)nc1
InChIInChI=1S/C32H50N6O2/c1-3-5-11-25-15-17-27(35-21-25)23-33-19-9-7-13-29-31(39)38-30(32(40)37-29)14-8-10-20-34-24-28-18-16-26(22-36-28)12-6-4-2/h15-18,21-22,29-30,33-34H,3-14,19-20,23-24H2,1-2H3,(H,37,40)(H,38,39)
InChIKeyBRMJTBSJIQCZPN-UHFFFAOYSA-N
MW550.79 g/mol
LogP4.36
Rot. Bonds20

About 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione

3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione (PubChem CID 66669060) has the molecular formula C32H50N6O2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione
PubChem CID66669060
Molecular FormulaC32H50N6O2
Molecular Weight550.79 g/mol
Exact Mass550.40
IUPAC Name3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione
SMILESCCCCc1ccc(CNCCCCC2NC(=O)C(CCCCNCc3ccc(CCCC)cn3)NC2=O)nc1
InChIInChI=1S/C32H50N6O2/c1-3-5-11-25-15-17-27(35-21-25)23-33-19-9-7-13-29-31(39)38-30(32(40)37-29)14-8-10-20-34-24-28-18-16-26(22-36-28)12-6-4-2/h15-18,21-22,29-30,33-34H,3-14,19-20,23-24H2,1-2H3,(H,37,40)(H,38,39)
InChIKeyBRMJTBSJIQCZPN-UHFFFAOYSA-N
XLogP4.36
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.79
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(ethoxymethyl)-2-pyridinyl]methyl]butan-1-amine
CID 143966477
N-[(5-methyl-2-pyridinyl)methyl]hexan-1-amine
CID 80708681
N-[(5-methyl-2-pyridinyl)methyl]butan-1-amine
CID 80708848
N'-[(5-ethyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 79739974
N-[(6-methyl-3-pyridinyl)methyl]heptan-1-amine
CID 62996508
N-[(5-butoxy-2-pyridinyl)methyl]-2-methoxyethanamine
CID 79793851
5-butyl-N-methylpyridin-2-amine
CID 139696772
3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid
CID 66692091
N'-[(5-methyl-2-pyridinyl)methyl]butane-1,4-diamine
CID 81313009
2-ethyl-5-propylpyridine
CID 23544341
3-(9-cyclopropylnonyl)-6-(5-heptyl-2-pyridinyl)pyridazine
CID 22412964
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 159583005

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione?
The IUPAC name of 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione (CID 66669060) is 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione.
What is the SMILES notation for 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione?
The canonical SMILES for 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione is CCCCc1ccc(CNCCCCC2NC(=O)C(CCCCNCc3ccc(CCCC)cn3)NC2=O)nc1.
What is the InChIKey of 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione?
The InChIKey is BRMJTBSJIQCZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N6O2/c1-3-5-11-25-15-17-27(35-21-25)23-33-19-9-7-13-29-31(39)38-30(32(40)37-29)14-8-10-20-34-24-28-18-16-26(22-36-28)12-6-4-2/h15-18,21-22,29-30,33-34H,3-14,19-20,23-24H2,1-2H3,(H,37,40)(H,38,39).
What are the key properties of 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione?
3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione has a molecular weight of 550.79 g/mol, XLogP of 4.36, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[4-[(5-butyl-2-pyridinyl)methylamino]butyl]piperazine-2,5-dione is sourced from PubChem (CID 66669060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).