3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide

C13H17ClN2O2 — CID 55246391

IUPAC3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide
SMILESCc1c(NC(=O)C(C)(C)CCl)cccc1C(N)=O
InChIInChI=1S/C13H17ClN2O2/c1-8-9(11(15)17)5-4-6-10(8)16-12(18)13(2,3)7-14/h4-6H,7H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyZZSRPXBIBNNPAU-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.30
Rot. Bonds4

About 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide

3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide (PubChem CID 55246391) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide
PubChem CID55246391
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide
SMILESCc1c(NC(=O)C(C)(C)CCl)cccc1C(N)=O
InChIInChI=1S/C13H17ClN2O2/c1-8-9(11(15)17)5-4-6-10(8)16-12(18)13(2,3)7-14/h4-6H,7H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyZZSRPXBIBNNPAU-UHFFFAOYSA-N
XLogP2.30
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloroacetyl)amino]-2-methylbenzamide
CID 43698457
3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide
CID 63680386
3-[[2-(tert-butylamino)acetyl]amino]-2-methylbenzamide
CID 78987092
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
2-(2,2-dimethylbutanoylamino)benzamide
CID 3914045
3-(3,3-dimethylbutylamino)-2-methylbenzamide
CID 62952099
3-[[2-(cyclopropylmethylamino)acetyl]amino]-2-methylbenzamide
CID 54925416
3-[(2-anilino-2-oxoethyl)amino]-2-methylbenzamide
CID 60537419
3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzamide
CID 53279074
3-chloro-N-[2-(hydroxymethyl)phenyl]-2,2-dimethylpropanamide
CID 63680184
3-chloro-2,2-dimethyl-N-(2-methylquinolin-8-yl)propanamide
CID 63666962
3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide
CID 81075423

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide?
The IUPAC name of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide (CID 55246391) is 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide.
What is the SMILES notation for 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide?
The canonical SMILES for 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide is Cc1c(NC(=O)C(C)(C)CCl)cccc1C(N)=O.
What is the InChIKey of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide?
The InChIKey is ZZSRPXBIBNNPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8-9(11(15)17)5-4-6-10(8)16-12(18)13(2,3)7-14/h4-6H,7H2,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide?
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide has a molecular weight of 268.74 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide is sourced from PubChem (CID 55246391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).