4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione

C15H21N3O2 — CID 66085155

IUPAC4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione
SMILESCCCNCc1ccc(N2CC(=O)NC(=O)C2)c(C)c1
InChIInChI=1S/C15H21N3O2/c1-3-6-16-8-12-4-5-13(11(2)7-12)18-9-14(19)17-15(20)10-18/h4-5,7,16H,3,6,8-10H2,1-2H3,(H,17,19,20)
InChIKeyUTTQSROIVIKRMV-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.96
Rot. Bonds5

About 4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione

4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione (PubChem CID 66085155) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione
PubChem CID66085155
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione
SMILESCCCNCc1ccc(N2CC(=O)NC(=O)C2)c(C)c1
InChIInChI=1S/C15H21N3O2/c1-3-6-16-8-12-4-5-13(11(2)7-12)18-9-14(19)17-15(20)10-18/h4-5,7,16H,3,6,8-10H2,1-2H3,(H,17,19,20)
InChIKeyUTTQSROIVIKRMV-UHFFFAOYSA-N
XLogP0.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-methyl-4-(propylaminomethyl)phenyl]piperazin-2-one
CID 62120487
N-[[4-(3,5-dimethylpiperidin-1-yl)-3-methylphenyl]methyl]propan-1-amine
CID 62121174
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine
CID 115560709
N-[[4-(4-ethoxypiperidin-1-yl)-3-methylphenyl]methyl]propan-1-amine
CID 62121726
N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine
CID 81464802
1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
CID 63004486
[1-[2-methyl-4-(propylaminomethyl)phenyl]piperidin-2-yl]methanol
CID 62121881
N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine
CID 55040510
N-[[4-(2-ethylimidazol-1-yl)-3-methylphenyl]methyl]propan-1-amine
CID 62124555
N-[[3-methyl-4-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methyl]ethanamine
CID 102744803
4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione
CID 66063538
4-[2-methyl-4-(propylaminomethyl)phenyl]morpholine-3-carboxamide
CID 83098536

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione (CID 66085155) is 4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione is CCCNCc1ccc(N2CC(=O)NC(=O)C2)c(C)c1.
What is the InChIKey of 4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione?
The InChIKey is UTTQSROIVIKRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-6-16-8-12-4-5-13(11(2)7-12)18-9-14(19)17-15(20)10-18/h4-5,7,16H,3,6,8-10H2,1-2H3,(H,17,19,20).
What are the key properties of 4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione?
4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione has a molecular weight of 275.35 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione is sourced from PubChem (CID 66085155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).