1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione

C23H21ClN4O2 — CID 3060269

IUPAC1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Nc3ccc(Cl)cn3)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H21ClN4O2/c24-19-8-11-21(25-14-19)26-20-9-6-18(7-10-20)16-28-13-12-27(22(29)23(28)30)15-17-4-2-1-3-5-17/h1-11,14H,12-13,15-16H2,(H,25,26)
InChIKeySJRDRQYLNQXQJR-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.85
Rot. Bonds6

About 1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione

1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione (PubChem CID 3060269) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione
PubChem CID3060269
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Nc3ccc(Cl)cn3)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H21ClN4O2/c24-19-8-11-21(25-14-19)26-20-9-6-18(7-10-20)16-28-13-12-27(22(29)23(28)30)15-17-4-2-1-3-5-17/h1-11,14H,12-13,15-16H2,(H,25,26)
InChIKeySJRDRQYLNQXQJR-UHFFFAOYSA-N
XLogP3.85
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione (CID 3060269) is 1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione is O=C1C(=O)N(Cc2ccc(Nc3ccc(Cl)cn3)cc2)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione?
The InChIKey is SJRDRQYLNQXQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-19-8-11-21(25-14-19)26-20-9-6-18(7-10-20)16-28-13-12-27(22(29)23(28)30)15-17-4-2-1-3-5-17/h1-11,14H,12-13,15-16H2,(H,25,26).
What are the key properties of 1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione?
1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione has a molecular weight of 420.90 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[4-[(5-chloro-2-pyridinyl)amino]phenyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 3060269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).