methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate

C13H14ClN3O3 — CID 107808913

IUPACmethyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(C#N)cc1Cl)NC(C)=O
InChIInChI=1S/C13H14ClN3O3/c1-8(18)17-12(13(19)20-2)7-16-11-4-3-9(6-15)5-10(11)14/h3-5,12,16H,7H2,1-2H3,(H,17,18)
InChIKeyYECIVNRQAOCBRR-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.30
Rot. Bonds5

About methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate

methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate (PubChem CID 107808913) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
PubChem CID107808913
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Namemethyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(C#N)cc1Cl)NC(C)=O
InChIInChI=1S/C13H14ClN3O3/c1-8(18)17-12(13(19)20-2)7-16-11-4-3-9(6-15)5-10(11)14/h3-5,12,16H,7H2,1-2H3,(H,17,18)
InChIKeyYECIVNRQAOCBRR-UHFFFAOYSA-N
XLogP1.30
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate
CID 107799403
methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
CID 107791353
2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
CID 64582875
methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate
CID 103245525
N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
CID 107807525
2-(2-chloro-4-cyanoanilino)butanamide
CID 107807872
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate (CID 107808913) is methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate is COC(=O)C(CNc1ccc(C#N)cc1Cl)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate?
The InChIKey is YECIVNRQAOCBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-8(18)17-12(13(19)20-2)7-16-11-4-3-9(6-15)5-10(11)14/h3-5,12,16H,7H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate?
methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate has a molecular weight of 295.73 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate is sourced from PubChem (CID 107808913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).