3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid

C19H20ClNO4 — CID 43831223

IUPAC3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid
SMILESCOC(=O)c1ccccc1CN(CCC(=O)O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H20ClNO4/c1-13-7-8-15(11-17(13)20)21(10-9-18(22)23)12-14-5-3-4-6-16(14)19(24)25-2/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyJKELYBIAFJTZHF-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.92
Rot. Bonds7

About 3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid

3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid (PubChem CID 43831223) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid
PubChem CID43831223
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid
SMILESCOC(=O)c1ccccc1CN(CCC(=O)O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H20ClNO4/c1-13-7-8-15(11-17(13)20)21(10-9-18(22)23)12-14-5-3-4-6-16(14)19(24)25-2/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyJKELYBIAFJTZHF-UHFFFAOYSA-N
XLogP3.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
CID 43831189
3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
CID 105372393
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
methyl 2-[(N-(2-methoxy-2-oxoethyl)-2-methylanilino)methyl]benzoate
CID 20667410
2-(3-chloro-4-methyl-N-propylanilino)acetic acid
CID 83561354
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
N'-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 39373844
methyl 2-[[bis(2-methoxyethyl)amino]methyl]benzoate
CID 82969793
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
CID 82319809
methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
CID 82969804

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid?
The IUPAC name of 3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid (CID 43831223) is 3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid is COC(=O)c1ccccc1CN(CCC(=O)O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid?
The InChIKey is JKELYBIAFJTZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-13-7-8-15(11-17(13)20)21(10-9-18(22)23)12-14-5-3-4-6-16(14)19(24)25-2/h3-8,11H,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid?
3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid has a molecular weight of 361.83 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid is sourced from PubChem (CID 43831223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).