4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione

C12H14ClN3O2 — CID 66062281

IUPAC4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1Cc1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN3O2/c1-7-12(18)15-11(17)6-16(7)5-8-2-3-9(13)4-10(8)14/h2-4,7H,5-6,14H2,1H3,(H,15,17,18)
InChIKeyDQQYIGOTKHODLD-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.77
Rot. Bonds2

About 4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione

4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione (PubChem CID 66062281) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione
PubChem CID66062281
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1Cc1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN3O2/c1-7-12(18)15-11(17)6-16(7)5-8-2-3-9(13)4-10(8)14/h2-4,7H,5-6,14H2,1H3,(H,15,17,18)
InChIKeyDQQYIGOTKHODLD-UHFFFAOYSA-N
XLogP0.77
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione (CID 66062281) is 4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1Cc1ccc(Cl)cc1N.
What is the InChIKey of 4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione?
The InChIKey is DQQYIGOTKHODLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-7-12(18)15-11(17)6-16(7)5-8-2-3-9(13)4-10(8)14/h2-4,7H,5-6,14H2,1H3,(H,15,17,18).
What are the key properties of 4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione?
4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione has a molecular weight of 267.72 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66062281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).