4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione

C13H14ClN3O3 — CID 115930586

IUPAC4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1cccc(N)c1Cl
InChIInChI=1S/C13H14ClN3O3/c1-13(2)12(20)16-9(18)6-17(13)11(19)7-4-3-5-8(15)10(7)14/h3-5H,6,15H2,1-2H3,(H,16,18,20)
InChIKeyDMMBSWOWXPYEEX-UHFFFAOYSA-N
MW295.73 g/mol
LogP0.80
Rot. Bonds1

About 4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione

4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 115930586) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID115930586
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1cccc(N)c1Cl
InChIInChI=1S/C13H14ClN3O3/c1-13(2)12(20)16-9(18)6-17(13)11(19)7-4-3-5-8(15)10(7)14/h3-5H,6,15H2,1-2H3,(H,16,18,20)
InChIKeyDMMBSWOWXPYEEX-UHFFFAOYSA-N
XLogP0.80
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 50.80
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'}

Analyze 4-(3-amino-2-chlorobenzoyl)-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

Related Compounds

(2-Chloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 717962
4-(2-Chlorobenzoyl)-1,2,3,4-tetrahydroquinoxalin-2-one
CID 3159803
2-chloro-N-{2-[(4-fluorophenyl)amino]-2-oxoethyl}benzamide
CID 771903
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-chlorobenzamide
CID 2889974
N-(1-butyl-5,6-dimethyl-2-oxo-3-pyridinyl)-2-chlorobenzamide
CID 71583420
2-chloro-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 17222608
2-Chloro-5-(piperidine-1-carbonyl)aniline
CID 16090775
N-[2-(2-chloroanilino)-2-oxoethyl]-1-(4-fluorobenzoyl)-N-methylpiperidine-4-carboxamide
CID 25162122
3-amino-N-(2,6-dioxopiperidin-3-yl)benzamide
CID 65956451
5-amino-N-benzyl-2-chloro-N-ethylbenzamide
CID 28722906
5-amino-2-chloro-N-ethyl-N-(propan-2-yl)benzamide
CID 43265291
5-Amino-2-chloro-N-methylbenzamide
CID 16772320

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione (CID 115930586) is 4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)c1cccc(N)c1Cl.
What is the InChIKey of 4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is DMMBSWOWXPYEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-13(2)12(20)16-9(18)6-17(13)11(19)7-4-3-5-8(15)10(7)14/h3-5H,6,15H2,1-2H3,(H,16,18,20).
What are the key properties of 4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 295.73 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 115930586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).