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

C24H24N2O4 — CID 10158101

IUPAC4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)cc1OCC1CC1
InChIInChI=1S/C24H24N2O4/c1-29-22-11-10-21(13-23(22)30-16-17-4-5-17)26(15-18-3-2-12-25-14-18)20-8-6-19(7-9-20)24(27)28/h2-3,6-14,17H,4-5,15-16H2,1H3,(H,27,28)
InChIKeyXQVMANRSBUNGSR-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.92
Rot. Bonds9

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

4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid (PubChem CID 10158101) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
PubChem CID10158101
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)cc1OCC1CC1
InChIInChI=1S/C24H24N2O4/c1-29-22-11-10-21(13-23(22)30-16-17-4-5-17)26(15-18-3-2-12-25-14-18)20-8-6-19(7-9-20)24(27)28/h2-3,6-14,17H,4-5,15-16H2,1H3,(H,27,28)
InChIKeyXQVMANRSBUNGSR-UHFFFAOYSA-N
XLogP4.92
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.92
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
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid
CID 10364586
3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 22747558
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid
CID 10323212
[3-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]methanol
CID 68953171
N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide
CID 68953629
3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
CID 68522894

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The IUPAC name of 4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid (CID 10158101) is 4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid is COc1ccc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)cc1OCC1CC1.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The InChIKey is XQVMANRSBUNGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-29-22-11-10-21(13-23(22)30-16-17-4-5-17)26(15-18-3-2-12-25-14-18)20-8-6-19(7-9-20)24(27)28/h2-3,6-14,17H,4-5,15-16H2,1H3,(H,27,28).
What are the key properties of 4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 10158101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).