3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid

C22H22N2O4 — CID 68522894

IUPAC3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
SMILESCOc1ccc(N(CCc2cccnc2)c2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C22H22N2O4/c1-27-20-9-8-19(14-21(20)28-2)24(12-10-16-5-4-11-23-15-16)18-7-3-6-17(13-18)22(25)26/h3-9,11,13-15H,10,12H2,1-2H3,(H,25,26)
InChIKeyDMKWGKGPFAPKPI-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.18
Rot. Bonds8

About 3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid

3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid (PubChem CID 68522894) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
PubChem CID68522894
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
SMILESCOc1ccc(N(CCc2cccnc2)c2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C22H22N2O4/c1-27-20-9-8-19(14-21(20)28-2)24(12-10-16-5-4-11-23-15-16)18-7-3-6-17(13-18)22(25)26/h3-9,11,13-15H,10,12H2,1-2H3,(H,25,26)
InChIKeyDMKWGKGPFAPKPI-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014
3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179214
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
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid
CID 10431924
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-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid
CID 174519574
3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 68521092
3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 70235750

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid?
The IUPAC name of 3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid (CID 68522894) is 3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid?
The canonical SMILES for 3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid is COc1ccc(N(CCc2cccnc2)c2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid?
The InChIKey is DMKWGKGPFAPKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-20-9-8-19(14-21(20)28-2)24(12-10-16-5-4-11-23-15-16)18-7-3-6-17(13-18)22(25)26/h3-9,11,13-15H,10,12H2,1-2H3,(H,25,26).
What are the key properties of 3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid?
3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid is sourced from PubChem (CID 68522894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).