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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Related Compounds

N-(2-(3-((2S,5R)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)acetamide
CID 10003548
N-(2-(3-((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)acetamide
CID 10456104
N-[5-Chloro-2-[(1E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-3-oxo-1-propen-1-YL]phenyl]-acetamide
CID 11743399
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 883553
1-[3-(3-Chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 883576
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 6466542
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylcyclopropanecarboxamide
CID 8895033
N-(3-chloro-2-methylphenyl)-2-(3-oxopiperazin-2-yl)acetamide
CID 2950283
1-(6-chloro-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 90232294
N-(5-chloro-2-methylphenyl)-2-(4-oxo-2,5-diazabicyclo[4.4.0]dec-3-yl)acetamide
CID 2950122
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)propanamide
CID 655938
N-(3-chloro-4-methylphenyl)-2-(3-oxo-1-propanoylpiperazin-2-yl)acetamide
CID 2968567

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).