2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C19H26N6O — CID 51934098

IUPAC2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CNc1ccc(-c2nnnn2C2CC2)cc1
InChIInChI=1S/C19H26N6O/c1-13-4-3-5-14(2)24(13)18(26)12-20-16-8-6-15(7-9-16)19-21-22-23-25(19)17-10-11-17/h6-9,13-14,17,20H,3-5,10-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyACHHHRSIKYOXSZ-ZIAGYGMSSA-N
MW354.46 g/mol
LogP2.88
Rot. Bonds5

About 2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 51934098) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID51934098
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CNc1ccc(-c2nnnn2C2CC2)cc1
InChIInChI=1S/C19H26N6O/c1-13-4-3-5-14(2)24(13)18(26)12-20-16-8-6-15(7-9-16)19-21-22-23-25(19)17-10-11-17/h6-9,13-14,17,20H,3-5,10-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyACHHHRSIKYOXSZ-ZIAGYGMSSA-N
XLogP2.88
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 51934098) is 2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)CNc1ccc(-c2nnnn2C2CC2)cc1.
What is the InChIKey of 2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is ACHHHRSIKYOXSZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H26N6O/c1-13-4-3-5-14(2)24(13)18(26)12-20-16-8-6-15(7-9-16)19-21-22-23-25(19)17-10-11-17/h6-9,13-14,17,20H,3-5,10-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 354.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 51934098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).