5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide

C12H15ClN2O2 — CID 166403824

IUPAC5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide
SMILESCc1ccc(NC(=O)CCl)cc1C(=O)N(C)C
InChIInChI=1S/C12H15ClN2O2/c1-8-4-5-9(14-11(16)7-13)6-10(8)12(17)15(2)3/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyDHSPICXBYMBJHQ-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.87
Rot. Bonds3

About 5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide

5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide (PubChem CID 166403824) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide.

Molecular Properties

Compound Name5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide
PubChem CID166403824
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide
SMILESCc1ccc(NC(=O)CCl)cc1C(=O)N(C)C
InChIInChI=1S/C12H15ClN2O2/c1-8-4-5-9(14-11(16)7-13)6-10(8)12(17)15(2)3/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyDHSPICXBYMBJHQ-UHFFFAOYSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N,2-trimethyl-5-(4-methylsulfanylbutanoylamino)benzamide
CID 71975441
5-[[2-(2-methoxyethylamino)acetyl]amino]-N,N,2-trimethylbenzamide;hydrochloride
CID 119808622
2-chloro-N,N-dimethyl-5-[[2-(methylamino)acetyl]amino]benzamide;hydrochloride
CID 119718973
4-[(2-aminoacetyl)amino]-N,N,2-trimethylbenzamide
CID 119332625
5-[(1-aminocyclopropanecarbonyl)amino]-N,N,2-trimethylbenzamide
CID 119808581
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
N-[3-(dimethylcarbamoyl)-4-methylphenyl]-1,3-thiazole-4-carboxamide
CID 71975443
5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride
CID 119808600
4-chloro-2-[(2-chloroacetyl)amino]-N,N-dimethylbenzamide
CID 43695965
5-[(1-aminocyclopentanecarbonyl)amino]-N,N,2-trimethylbenzamide;hydrochloride
CID 119337791
4-acetamido-N,N,2-trimethylbenzamide
CID 21338871
4-(4-aminobutanoylamino)-N,N,2-trimethylbenzamide
CID 119332645

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide?
The IUPAC name of 5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide (CID 166403824) is 5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide.
What is the SMILES notation for 5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide?
The canonical SMILES for 5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide is Cc1ccc(NC(=O)CCl)cc1C(=O)N(C)C.
What is the InChIKey of 5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide?
The InChIKey is DHSPICXBYMBJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8-4-5-9(14-11(16)7-13)6-10(8)12(17)15(2)3/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of 5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide?
5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide has a molecular weight of 254.72 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 166403824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).