methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate

C16H22ClNO3 — CID 22104822

IUPACmethyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate
SMILESCCC(CC)(NC(=O)C(Cl)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C16H22ClNO3/c1-5-16(6-2,15(20)21-4)18-14(19)13(17)12-9-7-11(3)8-10-12/h7-10,13H,5-6H2,1-4H3,(H,18,19)
InChIKeyACAGPBWJPXFLCN-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.12
Rot. Bonds6

About methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate

methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate (PubChem CID 22104822) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate
PubChem CID22104822
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Namemethyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate
SMILESCCC(CC)(NC(=O)C(Cl)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C16H22ClNO3/c1-5-16(6-2,15(20)21-4)18-14(19)13(17)12-9-7-11(3)8-10-12/h7-10,13H,5-6H2,1-4H3,(H,18,19)
InChIKeyACAGPBWJPXFLCN-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-2-(4-methylanilino)butanoate
CID 54889628
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-2-ethylbutanoate
CID 19975296
ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate
CID 101238046
2,2-dichloro-N-[[(2,2-dichloroacetyl)amino]-(4-methylphenyl)methyl]acetamide
CID 71443799
methyl 2-ethyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate
CID 100627144
methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 139208848
ethyl 2-[1-(4-methylphenyl)propylamino]propanoate
CID 54960073
2-chloro-N-ethyl-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 62224755
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
2-chloro-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide
CID 82110533
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
2-methoxy-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 94014639

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate?
The IUPAC name of methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate (CID 22104822) is methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate.
What is the SMILES notation for methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate?
The canonical SMILES for methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate is CCC(CC)(NC(=O)C(Cl)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate?
The InChIKey is ACAGPBWJPXFLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-5-16(6-2,15(20)21-4)18-14(19)13(17)12-9-7-11(3)8-10-12/h7-10,13H,5-6H2,1-4H3,(H,18,19).
What are the key properties of methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate?
methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate has a molecular weight of 311.81 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate is sourced from PubChem (CID 22104822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).