4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione

C14H18ClN3O2 — CID 81150242

IUPAC4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCNCc1ccc(N2CC(=O)NC(=O)C2(C)C)c(Cl)c1
InChIInChI=1S/C14H18ClN3O2/c1-14(2)13(20)17-12(19)8-18(14)11-5-4-9(7-16-3)6-10(11)15/h4-6,16H,7-8H2,1-3H3,(H,17,19,20)
InChIKeyUKIJRCUHURMVTI-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.30
Rot. Bonds3

About 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione

4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 81150242) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID81150242
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCNCc1ccc(N2CC(=O)NC(=O)C2(C)C)c(Cl)c1
InChIInChI=1S/C14H18ClN3O2/c1-14(2)13(20)17-12(19)8-18(14)11-5-4-9(7-16-3)6-10(11)15/h4-6,16H,7-8H2,1-3H3,(H,17,19,20)
InChIKeyUKIJRCUHURMVTI-UHFFFAOYSA-N
XLogP1.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.30
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': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione (CID 81150242) is 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione is CNCc1ccc(N2CC(=O)NC(=O)C2(C)C)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is UKIJRCUHURMVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-14(2)13(20)17-12(19)8-18(14)11-5-4-9(7-16-3)6-10(11)15/h4-6,16H,7-8H2,1-3H3,(H,17,19,20).
What are the key properties of 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione?
4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 295.77 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(methylaminomethyl)phenyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 81150242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).