3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid

C19H22N2O4 — CID 47704346

IUPAC3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid
SMILESCc1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1Oc1cccnc1
InChIInChI=1S/C19H22N2O4/c1-13-9-14(21-17(22)10-19(2,3)11-18(23)24)6-7-16(13)25-15-5-4-8-20-12-15/h4-9,12H,10-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXQZJUNOGMMEHGD-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.01
Rot. Bonds7

About 3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid

3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid (PubChem CID 47704346) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid
PubChem CID47704346
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid
SMILESCc1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1Oc1cccnc1
InChIInChI=1S/C19H22N2O4/c1-13-9-14(21-17(22)10-19(2,3)11-18(23)24)6-7-16(13)25-15-5-4-8-20-12-15/h4-9,12H,10-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXQZJUNOGMMEHGD-UHFFFAOYSA-N
XLogP4.01
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)propanamide
CID 60581343
7-amino-N-(3-methyl-4-pyridin-3-yloxyphenyl)heptanamide
CID 119864464
N-(3-methyl-4-pyridin-3-yloxyphenyl)-3-phenylprop-2-ynamide
CID 166220719
3-methyl-N-(3-methyl-4-pyridin-3-yloxyphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 60581087
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)propanamide
CID 60581147
1-amino-N-(3-methyl-4-pyridin-3-yloxyphenyl)cyclopentane-1-carboxamide;dihydrochloride
CID 119864481
(1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124809901
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-(3-methyl-4-pyridin-3-yloxyphenyl)propanamide
CID 60581120
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methyl-4-pyridin-3-yloxyphenyl)propanamide
CID 60581004
5-ethyl-N-(3-methyl-4-pyridin-3-yloxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 60581323
(2S)-N-(3-methyl-4-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 100663215
1-(4-fluorophenyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)cyclobutane-1-carboxamide
CID 60580980

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid (CID 47704346) is 3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid is Cc1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1Oc1cccnc1.
What is the InChIKey of 3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid?
The InChIKey is XQZJUNOGMMEHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13-9-14(21-17(22)10-19(2,3)11-18(23)24)6-7-16(13)25-15-5-4-8-20-12-15/h4-9,12H,10-11H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid?
3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid has a molecular weight of 342.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 47704346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).