1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione

C22H35N3O2 — CID 3060283

IUPAC1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(N(CC)CC)c(C)c2)C(=O)C1=O
InChIInChI=1S/C22H35N3O2/c1-5-8-9-10-13-24-14-15-25(22(27)21(24)26)17-19-11-12-20(18(4)16-19)23(6-2)7-3/h11-12,16H,5-10,13-15,17H2,1-4H3
InChIKeyMXNPOEQUAQSLLM-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.59
Rot. Bonds10

About 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione

1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione (PubChem CID 3060283) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione
PubChem CID3060283
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(N(CC)CC)c(C)c2)C(=O)C1=O
InChIInChI=1S/C22H35N3O2/c1-5-8-9-10-13-24-14-15-25(22(27)21(24)26)17-19-11-12-20(18(4)16-19)23(6-2)7-3/h11-12,16H,5-10,13-15,17H2,1-4H3
InChIKeyMXNPOEQUAQSLLM-UHFFFAOYSA-N
XLogP3.59
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione?
The IUPAC name of 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione (CID 3060283) is 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione?
The canonical SMILES for 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione is CCCCCCN1CCN(Cc2ccc(N(CC)CC)c(C)c2)C(=O)C1=O.
What is the InChIKey of 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione?
The InChIKey is MXNPOEQUAQSLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-5-8-9-10-13-24-14-15-25(22(27)21(24)26)17-19-11-12-20(18(4)16-19)23(6-2)7-3/h11-12,16H,5-10,13-15,17H2,1-4H3.
What are the key properties of 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione?
1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione has a molecular weight of 373.54 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexylpiperazine-2,3-dione is sourced from PubChem (CID 3060283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).