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

C21H32ClN3O2 — CID 3060282

IUPAC1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(N(CC)CC)c(Cl)c2)C(=O)C1=O
InChIInChI=1S/C21H32ClN3O2/c1-4-7-8-9-12-24-13-14-25(21(27)20(24)26)16-17-10-11-19(18(22)15-17)23(5-2)6-3/h10-11,15H,4-9,12-14,16H2,1-3H3
InChIKeyLSDQKHWSFGXXLW-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.94
Rot. Bonds10

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

1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione (PubChem CID 3060282) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione
PubChem CID3060282
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(N(CC)CC)c(Cl)c2)C(=O)C1=O
InChIInChI=1S/C21H32ClN3O2/c1-4-7-8-9-12-24-13-14-25(21(27)20(24)26)16-17-10-11-19(18(22)15-17)23(5-2)6-3/h10-11,15H,4-9,12-14,16H2,1-3H3
InChIKeyLSDQKHWSFGXXLW-UHFFFAOYSA-N
XLogP3.94
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.94
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-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione?
The IUPAC name of 1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione (CID 3060282) is 1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione?
The canonical SMILES for 1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione is CCCCCCN1CCN(Cc2ccc(N(CC)CC)c(Cl)c2)C(=O)C1=O.
What is the InChIKey of 1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione?
The InChIKey is LSDQKHWSFGXXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-4-7-8-9-12-24-13-14-25(21(27)20(24)26)16-17-10-11-19(18(22)15-17)23(5-2)6-3/h10-11,15H,4-9,12-14,16H2,1-3H3.
What are the key properties of 1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione?
1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione has a molecular weight of 393.96 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione is sourced from PubChem (CID 3060282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).