3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid

C17H15Cl2NO3 — CID 66759854

IUPAC3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid
SMILESO=C(O)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H15Cl2NO3/c18-14-7-6-12(10-15(14)19)11-16(21)20(9-8-17(22)23)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,22,23)
InChIKeyZQBMPMVYJQBENR-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.04
Rot. Bonds6

About 3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid

3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid (PubChem CID 66759854) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is 3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid
PubChem CID66759854
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid
SMILESO=C(O)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H15Cl2NO3/c18-14-7-6-12(10-15(14)19)11-16(21)20(9-8-17(22)23)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,22,23)
InChIKeyZQBMPMVYJQBENR-UHFFFAOYSA-N
XLogP4.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-N,N-dimethylacetamide
CID 14740023
1-[3-(3,4-dichlorophenyl)propyl]-3-methoxy-3-methyl-1-phenylurea
CID 19834547
2-(3-chlorophenyl)-N-(2-cyanoethyl)-N-phenylacetamide
CID 62504093
3-(3,4-dichlorophenyl)-N-[3-(N-methylanilino)propyl]propanamide
CID 100597497
3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid
CID 82327861
2-[[2-(3,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetic acid
CID 60832402
2-[(2-amino-2-oxoethyl)-[2-(3,4-dichlorophenyl)acetyl]amino]acetic acid
CID 107433699
4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid
CID 504973
3-[N-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963
3-(N-octanoylanilino)propanoic acid
CID 60831115
3-[N-(furan-2-carbonyl)anilino]propanoic acid
CID 28764053
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid?
The IUPAC name of 3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid (CID 66759854) is 3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid?
The canonical SMILES for 3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid is O=C(O)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid?
The InChIKey is ZQBMPMVYJQBENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c18-14-7-6-12(10-15(14)19)11-16(21)20(9-8-17(22)23)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,22,23).
What are the key properties of 3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid?
3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid has a molecular weight of 352.22 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid is sourced from PubChem (CID 66759854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).