2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid

C25H25ClN2O4 — CID 143068802

IUPAC2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
SMILESCOc1cc(Cl)c(N(Cc2cccnc2)c2ccccc2C(=O)O)cc1OC1CCCC1
InChIInChI=1S/C25H25ClN2O4/c1-31-23-13-20(26)22(14-24(23)32-18-8-2-3-9-18)28(16-17-7-6-12-27-15-17)21-11-5-4-10-19(21)25(29)30/h4-7,10-15,18H,2-3,8-9,16H2,1H3,(H,29,30)
InChIKeyRPYRWOMKDROYHR-UHFFFAOYSA-N
MW452.94 g/mol
LogP6.10
Rot. Bonds8

About 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid

2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid (PubChem CID 143068802) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
PubChem CID143068802
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
SMILESCOc1cc(Cl)c(N(Cc2cccnc2)c2ccccc2C(=O)O)cc1OC1CCCC1
InChIInChI=1S/C25H25ClN2O4/c1-31-23-13-20(26)22(14-24(23)32-18-8-2-3-9-18)28(16-17-7-6-12-27-15-17)21-11-5-4-10-19(21)25(29)30/h4-7,10-15,18H,2-3,8-9,16H2,1H3,(H,29,30)
InChIKeyRPYRWOMKDROYHR-UHFFFAOYSA-N
XLogP6.10
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid with MolForge

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Related Compounds

3-cyclopentyloxy-4-methoxy-N-(2-methylphenyl)-N-(pyridin-3-ylmethyl)aniline
CID 18453304
N-(3-chloro-4-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 10224353
tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91275164
N-(3-cyclopentyloxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazin-2-amine
CID 22747548
tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 70782961
5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid
CID 10323212
(2R)-3-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol
CID 44603330
2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
CID 143068809
3-cyclopentyloxy-4-methoxy-N-[4-(oxolan-2-yloxy)phenyl]-N-(pyridin-3-ylmethyl)aniline
CID 22747709
3-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-(oxan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)aniline
CID 68953150

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The IUPAC name of 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid (CID 143068802) is 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid is COc1cc(Cl)c(N(Cc2cccnc2)c2ccccc2C(=O)O)cc1OC1CCCC1.
What is the InChIKey of 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The InChIKey is RPYRWOMKDROYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-31-23-13-20(26)22(14-24(23)32-18-8-2-3-9-18)28(16-17-7-6-12-27-15-17)21-11-5-4-10-19(21)25(29)30/h4-7,10-15,18H,2-3,8-9,16H2,1H3,(H,29,30).
What are the key properties of 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid has a molecular weight of 452.94 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 143068802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).