3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid

C22H22N2O4 — CID 68951266

IUPAC3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
SMILESCCOc1cc(OC)ccc1N(Cc1cccnc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H22N2O4/c1-3-28-21-13-19(27-2)9-10-20(21)24(15-16-6-5-11-23-14-16)18-8-4-7-17(12-18)22(25)26/h4-14H,3,15H2,1-2H3,(H,25,26)
InChIKeyGYUDEWRMTPJZDP-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.53
Rot. Bonds8

About 3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid

3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid (PubChem CID 68951266) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
PubChem CID68951266
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
SMILESCCOc1cc(OC)ccc1N(Cc1cccnc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H22N2O4/c1-3-28-21-13-19(27-2)9-10-20(21)24(15-16-6-5-11-23-14-16)18-8-4-7-17(12-18)22(25)26/h4-14H,3,15H2,1-2H3,(H,25,26)
InChIKeyGYUDEWRMTPJZDP-UHFFFAOYSA-N
XLogP4.53
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The IUPAC name of 3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid (CID 68951266) is 3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid is CCOc1cc(OC)ccc1N(Cc1cccnc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The InChIKey is GYUDEWRMTPJZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-28-21-13-19(27-2)9-10-20(21)24(15-16-6-5-11-23-14-16)18-8-4-7-17(12-18)22(25)26/h4-14H,3,15H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 68951266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).