methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate

C13H17ClN2O3 — CID 66172721

IUPACmethyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate
SMILESCOC(=O)C(C)Nc1cc(Cl)ccc1C(=O)N(C)C
InChIInChI=1S/C13H17ClN2O3/c1-8(13(18)19-4)15-11-7-9(14)5-6-10(11)12(17)16(2)3/h5-8,15H,1-4H3
InChIKeyLTTLPFXPIYFYFQ-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.02
Rot. Bonds4

About methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate

methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate (PubChem CID 66172721) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate
PubChem CID66172721
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namemethyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate
SMILESCOC(=O)C(C)Nc1cc(Cl)ccc1C(=O)N(C)C
InChIInChI=1S/C13H17ClN2O3/c1-8(13(18)19-4)15-11-7-9(14)5-6-10(11)12(17)16(2)3/h5-8,15H,1-4H3
InChIKeyLTTLPFXPIYFYFQ-UHFFFAOYSA-N
XLogP2.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-chloro-2-methylanilino)propanoate
CID 60666871
2-[4-chloro-2-(dimethylcarbamoyl)anilino]propanoic acid
CID 91063152
4-chloro-2-(2,2-dimethoxyethylamino)-N,N-dimethylbenzamide
CID 55234275
4-chloro-2-[(3-methoxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 116501092
2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide
CID 114014319
dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate
CID 168566085
4-chloro-N,N-dimethyl-2-(octan-2-ylamino)benzamide
CID 43737653
4-chloro-N,N-dimethyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 60843063
2-[(5-amino-2-methylpentanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 104683758
4-chloro-2-[(2-chloroacetyl)amino]-N,N-dimethylbenzamide
CID 43695965
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
4-chloro-2-[(3-chloro-2-methylpropyl)sulfonylamino]-N,N-dimethylbenzamide
CID 79556557

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate?
The IUPAC name of methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate (CID 66172721) is methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate.
What is the SMILES notation for methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate?
The canonical SMILES for methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate is COC(=O)C(C)Nc1cc(Cl)ccc1C(=O)N(C)C.
What is the InChIKey of methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate?
The InChIKey is LTTLPFXPIYFYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(13(18)19-4)15-11-7-9(14)5-6-10(11)12(17)16(2)3/h5-8,15H,1-4H3.
What are the key properties of methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate?
methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate has a molecular weight of 284.74 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate is sourced from PubChem (CID 66172721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).