2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine

C22H26N6O2 — CID 144616245

IUPAC2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine
SMILESCc1ccc(N)c(C(=O)N2CCC[C@@H](Oc3nccc(C#N)c3C)C2)c1.[H]/N=C/C=N/[H]
InChIInChI=1S/C20H22N4O2.C2H4N2/c1-13-5-6-18(22)17(10-13)20(25)24-9-3-4-16(12-24)26-19-14(2)15(11-21)7-8-23-19;3-1-2-4/h5-8,10,16H,3-4,9,12,22H2,1-2H3;1-4H/b;3-1+,4-2+/t16-;/m1./s1
InChIKeyOESCMWBKTOLDCJ-GRXVCSHLSA-N
MW406.49 g/mol
LogP3.12
Rot. Bonds4

About 2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine

2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine (PubChem CID 144616245) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine.

Molecular Properties

Compound Name2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine
PubChem CID144616245
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine
SMILESCc1ccc(N)c(C(=O)N2CCC[C@@H](Oc3nccc(C#N)c3C)C2)c1.[H]/N=C/C=N/[H]
InChIInChI=1S/C20H22N4O2.C2H4N2/c1-13-5-6-18(22)17(10-13)20(25)24-9-3-4-16(12-24)26-19-14(2)15(11-21)7-8-23-19;3-1-2-4/h5-8,10,16H,3-4,9,12,22H2,1-2H3;1-4H/b;3-1+,4-2+/t16-;/m1./s1
InChIKeyOESCMWBKTOLDCJ-GRXVCSHLSA-N
XLogP3.12
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130394208
3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
CID 74222492
2-[(3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
CID 144616252
3-[(3S)-1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100649784
3-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627990
3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627966
4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
CID 144651700
3-[(3S)-1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650696
3-[(3S)-1-(3-cyanobenzoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650587
3-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650467
3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627978
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630577

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine?
The IUPAC name of 2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine (CID 144616245) is 2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine.
What is the SMILES notation for 2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine?
The canonical SMILES for 2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine is Cc1ccc(N)c(C(=O)N2CCC[C@@H](Oc3nccc(C#N)c3C)C2)c1.[H]/N=C/C=N/[H].
What is the InChIKey of 2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine?
The InChIKey is OESCMWBKTOLDCJ-GRXVCSHLSA-N. The full InChI is InChI=1S/C20H22N4O2.C2H4N2/c1-13-5-6-18(22)17(10-13)20(25)24-9-3-4-16(12-24)26-19-14(2)15(11-21)7-8-23-19;3-1-2-4/h5-8,10,16H,3-4,9,12,22H2,1-2H3;1-4H/b;3-1+,4-2+/t16-;/m1./s1.
What are the key properties of 2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine?
2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine has a molecular weight of 406.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine is sourced from PubChem (CID 144616245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).