2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid

C17H18ClNO4 — CID 69368554

IUPAC2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C17H18ClNO4/c1-22-13-8-7-12(16(9-13)23-2)10-19(11-17(20)21)15-6-4-3-5-14(15)18/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyZERRYKBGEILNMC-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.45
Rot. Bonds7

About 2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid

2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid (PubChem CID 69368554) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid
PubChem CID69368554
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C17H18ClNO4/c1-22-13-8-7-12(16(9-13)23-2)10-19(11-17(20)21)15-6-4-3-5-14(15)18/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyZERRYKBGEILNMC-UHFFFAOYSA-N
XLogP3.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
(2S)-2-(2-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545306
2-(2,4-dimethoxyphenyl)-1-phenylethanone
CID 10467591
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
N-(benzylcarbamoyl)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2698946
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
2-[cyclopropyl-[2-(2,4-dimethoxyphenyl)acetyl]amino]acetic acid
CID 60827055
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
N-[(2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 4719073

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid?
The IUPAC name of 2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid (CID 69368554) is 2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid is COc1ccc(CN(CC(=O)O)c2ccccc2Cl)c(OC)c1.
What is the InChIKey of 2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid?
The InChIKey is ZERRYKBGEILNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-22-13-8-7-12(16(9-13)23-2)10-19(11-17(20)21)15-6-4-3-5-14(15)18/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid?
2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid has a molecular weight of 335.79 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid is sourced from PubChem (CID 69368554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).