methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate

C15H20ClNO3 — CID 21434150

IUPACmethyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
SMILESCOC(=O)C(C)N(C(=O)CCCl)c1c(C)cccc1C
InChIInChI=1S/C15H20ClNO3/c1-10-6-5-7-11(2)14(10)17(13(18)8-9-16)12(3)15(19)20-4/h5-7,12H,8-9H2,1-4H3
InChIKeyYRLPBVYUIVOVFG-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate

methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate (PubChem CID 21434150) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
PubChem CID21434150
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Namemethyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
SMILESCOC(=O)C(C)N(C(=O)CCCl)c1c(C)cccc1C
InChIInChI=1S/C15H20ClNO3/c1-10-6-5-7-11(2)14(10)17(13(18)8-9-16)12(3)15(19)20-4/h5-7,12H,8-9H2,1-4H3
InChIKeyYRLPBVYUIVOVFG-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate
CID 143030431
anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
CID 70355149
methyl 2-(2-ethyl-6-methyl-N-(2-phenylacetyl)anilino)propanoate
CID 71156862
aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 173363857
methyl 2-(2,6-dichloro-N-(2-fluoroacetyl)anilino)propanoate
CID 21427650
methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate
CID 54075497
methyl 2-(2,6-dimethyl-N-(2-methylcyclopropanecarbonyl)anilino)propanoate
CID 110190068
2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67072850
methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate
CID 70528581

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate?
The IUPAC name of methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate (CID 21434150) is methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate.
What is the SMILES notation for methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate?
The canonical SMILES for methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate is COC(=O)C(C)N(C(=O)CCCl)c1c(C)cccc1C.
What is the InChIKey of methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate?
The InChIKey is YRLPBVYUIVOVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10-6-5-7-11(2)14(10)17(13(18)8-9-16)12(3)15(19)20-4/h5-7,12H,8-9H2,1-4H3.
What are the key properties of methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate?
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate has a molecular weight of 297.78 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate is sourced from PubChem (CID 21434150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).