2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid

C22H21ClN2O2 — CID 74220909

IUPAC2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid
SMILESCCc1c(Nc2ccc(CC(=O)O)cc2)cc(-c2cccc(Cl)c2)nc1C
InChIInChI=1S/C22H21ClN2O2/c1-3-19-14(2)24-20(16-5-4-6-17(23)12-16)13-21(19)25-18-9-7-15(8-10-18)11-22(26)27/h4-10,12-13H,3,11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyFVNKUSCFRWRCEY-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.64
Rot. Bonds6

About 2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid

2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid (PubChem CID 74220909) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid
PubChem CID74220909
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid
SMILESCCc1c(Nc2ccc(CC(=O)O)cc2)cc(-c2cccc(Cl)c2)nc1C
InChIInChI=1S/C22H21ClN2O2/c1-3-19-14(2)24-20(16-5-4-6-17(23)12-16)13-21(19)25-18-9-7-15(8-10-18)11-22(26)27/h4-10,12-13H,3,11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyFVNKUSCFRWRCEY-UHFFFAOYSA-N
XLogP5.64
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid (CID 74220909) is 2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid is CCc1c(Nc2ccc(CC(=O)O)cc2)cc(-c2cccc(Cl)c2)nc1C.
What is the InChIKey of 2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid?
The InChIKey is FVNKUSCFRWRCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-3-19-14(2)24-20(16-5-4-6-17(23)12-16)13-21(19)25-18-9-7-15(8-10-18)11-22(26)27/h4-10,12-13H,3,11H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid?
2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid has a molecular weight of 380.88 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(3-chlorophenyl)-3-ethyl-2-methyl-4-pyridinyl]amino]phenyl]acetic acid is sourced from PubChem (CID 74220909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).