3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide

C13H17ClN2O2 — CID 55110621

IUPAC3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)C(C)CCl)c1C
InChIInChI=1S/C13H17ClN2O2/c1-8(7-14)12(17)16-11-6-4-5-10(9(11)2)13(18)15-3/h4-6,8H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyWUNXFJMUZPPIEI-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.17
Rot. Bonds4

About 3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide

3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide (PubChem CID 55110621) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide
PubChem CID55110621
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)C(C)CCl)c1C
InChIInChI=1S/C13H17ClN2O2/c1-8(7-14)12(17)16-11-6-4-5-10(9(11)2)13(18)15-3/h4-6,8H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyWUNXFJMUZPPIEI-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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-[[(2R)-2-aminopropanoyl]amino]-N,2-dimethylbenzamide
CID 54996136
N,2-dimethyl-3-(2-methylbutylamino)benzamide
CID 43734491
3-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N,2-dimethylbenzamide
CID 95239461
3-(4-hydroxypentanoylamino)-N,2-dimethylbenzamide
CID 79204866
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
3-(2-aminohexanoylamino)-N,2-dimethylbenzamide
CID 60854743
N,2-dimethyl-3-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzamide
CID 55677311
3-chloro-N-(5-hydroxynaphthalen-1-yl)-2-methylpropanamide
CID 62726815
2-hydroxyethyl N-[2-methyl-3-(methylcarbamoyl)phenyl]carbamate
CID 79346622
benzyl N-[(2S)-1-[2-methyl-3-(methylcarbamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55939917
N,2-dimethyl-3-[[(2R)-2-(4-methylpiperidin-1-yl)propyl]carbamoylamino]benzamide
CID 95154688
6-[2-methyl-3-(methylcarbamoyl)anilino]-6-oxohexanoic acid
CID 60940913

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide?
The IUPAC name of 3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide (CID 55110621) is 3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide?
The canonical SMILES for 3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide is CNC(=O)c1cccc(NC(=O)C(C)CCl)c1C.
What is the InChIKey of 3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide?
The InChIKey is WUNXFJMUZPPIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8(7-14)12(17)16-11-6-4-5-10(9(11)2)13(18)15-3/h4-6,8H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide?
3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide has a molecular weight of 268.74 g/mol, XLogP of 2.17, 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-methylpropanoyl)amino]-N,2-dimethylbenzamide is sourced from PubChem (CID 55110621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).