N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide

C13H16Cl2N2O2 — CID 108574747

IUPACN-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C(Cl)Cl)cc1C
InChIInChI=1S/C13H16Cl2N2O2/c1-8-3-4-10(7-9(8)2)12(18)16-5-6-17-13(19)11(14)15/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyMBZZOTRWQMKTQU-UHFFFAOYSA-N
MW303.19 g/mol
LogP1.95
Rot. Bonds5

About N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide

N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide (PubChem CID 108574747) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide
PubChem CID108574747
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC NameN-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C(Cl)Cl)cc1C
InChIInChI=1S/C13H16Cl2N2O2/c1-8-3-4-10(7-9(8)2)12(18)16-5-6-17-13(19)11(14)15/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyMBZZOTRWQMKTQU-UHFFFAOYSA-N
XLogP1.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide 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

3,4-dimethyl-N-[2-(propanoylamino)ethyl]benzamide
CID 108542747
N-[2-(butanoylamino)ethyl]-3,4-dimethylbenzamide
CID 108574738
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
4-amino-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 61248489
N-hexyl-3,4-dimethylbenzamide
CID 4523484
N-(5-iodopentyl)-3,4-dimethylbenzamide
CID 107322453
N-(3-amino-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115365610
N-[2-[(3-methoxybenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108539237
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108541876
N-[2-(2-chloropropanoylamino)ethyl]-4-methylbenzamide
CID 54880790
N-(2-amino-2-ethylbutyl)-3,4-dimethylbenzamide
CID 81484563
N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115364776

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide (CID 108574747) is N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCCNC(=O)C(Cl)Cl)cc1C.
What is the InChIKey of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide?
The InChIKey is MBZZOTRWQMKTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-8-3-4-10(7-9(8)2)12(18)16-5-6-17-13(19)11(14)15/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide?
N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide has a molecular weight of 303.19 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 108574747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).