methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate

C17H20N2O2 — CID 12701819

IUPACmethyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate
SMILESCOC(=O)C(C)(C)C(Nc1ccccc1)c1ccccn1
InChIInChI=1S/C17H20N2O2/c1-17(2,16(20)21-3)15(14-11-7-8-12-18-14)19-13-9-5-4-6-10-13/h4-12,15,19H,1-3H3
InChIKeyICTORNBWXFAEQK-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.43
Rot. Bonds5

About methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate

methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate (PubChem CID 12701819) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate
PubChem CID12701819
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate
SMILESCOC(=O)C(C)(C)C(Nc1ccccc1)c1ccccn1
InChIInChI=1S/C17H20N2O2/c1-17(2,16(20)21-3)15(14-11-7-8-12-18-14)19-13-9-5-4-6-10-13/h4-12,15,19H,1-3H3
InChIKeyICTORNBWXFAEQK-UHFFFAOYSA-N
XLogP3.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Mono-N-dealkyldisopyramide
CID 107858
(+/-)-threo-N-(2-Methylpyridine)methylphenidate
CID 52943483
2-(1-{2-Oxo-2-[(2-pyridinylmethyl)amino]ethyl}cyclohexyl)acetic acid
CID 2738302
Ethyl 3-benzyl-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 16188669
Ethyl 4-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 16190550
Ethyl 3-(4-fluoroanilino)-2-phenyl-3-pyridin-2-ylpropanoate
CID 2803848
Benzeneacetamide, alpha-((acetyloxy)methyl)-N-(2-pyridinylmethyl)-, monohydrochloride
CID 215784
Ethyl 3-[3,5-di(trifluoromethyl)anilino]-2-phenyl-3-(2-pyridyl)propanoate
CID 2803847
(R)-Monodes(isopropyl)disopyramide
CID 12745555
Ethyl 3-anilino-2-phenyl-3-(2-pyridyl)propanoate
CID 2803853
Brn 0494405
CID 3040821
Ethyl 2-(3-aminopyridin-2-yl)acetate
CID 15475339

Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate?
The IUPAC name of methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate (CID 12701819) is methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate?
The canonical SMILES for methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate is COC(=O)C(C)(C)C(Nc1ccccc1)c1ccccn1.
What is the InChIKey of methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate?
The InChIKey is ICTORNBWXFAEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,16(20)21-3)15(14-11-7-8-12-18-14)19-13-9-5-4-6-10-13/h4-12,15,19H,1-3H3.
What are the key properties of methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate?
methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate has a molecular weight of 284.36 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-2,2-dimethyl-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 12701819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).