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

C13H17ClN2O2 — CID 63678627

IUPAC3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)C(C)(C)CCl)c1
InChIInChI=1S/C13H17ClN2O2/c1-13(2,8-14)12(18)16-10-6-4-5-9(7-10)11(17)15-3/h4-7H,8H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyPSBAFXCYQMATGD-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.25
Rot. Bonds4

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

3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide (PubChem CID 63678627) 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]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide
PubChem CID63678627
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)C(C)(C)CCl)c1
InChIInChI=1S/C13H17ClN2O2/c1-13(2,8-14)12(18)16-10-6-4-5-9(7-10)11(17)15-3/h4-7H,8H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyPSBAFXCYQMATGD-UHFFFAOYSA-N
XLogP2.25
TPSA58.20 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 ≤ 52.25
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-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-N-methylbenzamide
CID 134050295
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
CID 63680145
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
3-[3-(2,2-dimethylpropanoylamino)propanoylamino]-N-methylbenzamide
CID 33171708
N-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848
3-(2-chloropropanoylamino)-N-methylbenzamide
CID 43244627
3-(3-aminopropanoylamino)-N-methylbenzamide
CID 61258621
N-(3-acetylphenyl)-3-amino-2,2-dimethylpropanamide
CID 81484636
3-chloro-2,2-dimethyl-N-(3-phenoxyphenyl)propanamide
CID 63680730
N-methyl-3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54846159
N-methyl-3-(pyridin-4-ylmethylamino)benzamide
CID 28650269

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide?
The IUPAC name of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide (CID 63678627) is 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide.
What is the SMILES notation for 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide?
The canonical SMILES for 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)C(C)(C)CCl)c1.
What is the InChIKey of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide?
The InChIKey is PSBAFXCYQMATGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(2,8-14)12(18)16-10-6-4-5-9(7-10)11(17)15-3/h4-7H,8H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide?
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide has a molecular weight of 268.74 g/mol, XLogP of 2.25, 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]-N-methylbenzamide is sourced from PubChem (CID 63678627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).