1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone

C16H22N6O — CID 94816194

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CNc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H22N6O/c1-12-4-3-5-13(2)22(12)16(23)10-17-14-6-8-15(9-7-14)21-11-18-19-20-21/h6-9,11-13,17H,3-5,10H2,1-2H3/t12-,13+
InChIKeyOSFPZLFDWZVTES-BETUJISGSA-N
MW314.39 g/mol
LogP1.86
Rot. Bonds4

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone (PubChem CID 94816194) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone
PubChem CID94816194
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CNc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H22N6O/c1-12-4-3-5-13(2)22(12)16(23)10-17-14-6-8-15(9-7-14)21-11-18-19-20-21/h6-9,11-13,17H,3-5,10H2,1-2H3/t12-,13+
InChIKeyOSFPZLFDWZVTES-BETUJISGSA-N
XLogP1.86
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone (CID 94816194) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CNc1ccc(-n2cnnn2)cc1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone?
The InChIKey is OSFPZLFDWZVTES-BETUJISGSA-N. The full InChI is InChI=1S/C16H22N6O/c1-12-4-3-5-13(2)22(12)16(23)10-17-14-6-8-15(9-7-14)21-11-18-19-20-21/h6-9,11-13,17H,3-5,10H2,1-2H3/t12-,13+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone has a molecular weight of 314.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)anilino]ethanone is sourced from PubChem (CID 94816194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).