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

C22H22N2O4 — CID 59179014

IUPAC4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
SMILESCCOc1ccc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C22H22N2O4/c1-3-28-20-11-10-19(13-21(20)27-2)24(15-16-5-4-12-23-14-16)18-8-6-17(7-9-18)22(25)26/h4-14H,3,15H2,1-2H3,(H,25,26)
InChIKeyBCVDGWHBKCZACW-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.53
Rot. Bonds8

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

4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid (PubChem CID 59179014) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
PubChem CID59179014
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
SMILESCCOc1ccc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C22H22N2O4/c1-3-28-20-11-10-19(13-21(20)27-2)24(15-16-5-4-12-23-14-16)18-8-6-17(7-9-18)22(25)26/h4-14H,3,15H2,1-2H3,(H,25,26)
InChIKeyBCVDGWHBKCZACW-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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Related Compounds

4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68951266
N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide
CID 68953629
4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid
CID 10364586
3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
CID 68522894
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
4-ethoxy-N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3-methoxybenzohydrazide
CID 30837646
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3,4-dimethoxybenzohydrazide
CID 55576480
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43966958

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The IUPAC name of 4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid (CID 59179014) is 4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid is CCOc1ccc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The InChIKey is BCVDGWHBKCZACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-28-20-11-10-19(13-21(20)27-2)24(15-16-5-4-12-23-14-16)18-8-6-17(7-9-18)22(25)26/h4-14H,3,15H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
4-[4-ethoxy-3-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 4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 59179014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).