2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone

C16H21N5O — CID 110196494

IUPAC2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCCC(c3nnnn3C)C2)c1
InChIInChI=1S/C16H21N5O/c1-12-5-3-6-13(9-12)10-15(22)21-8-4-7-14(11-21)16-17-18-19-20(16)2/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3
InChIKeyFEHBHMRIQRBYLY-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.47
Rot. Bonds3

About 2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone

2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 110196494) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone
PubChem CID110196494
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCCC(c3nnnn3C)C2)c1
InChIInChI=1S/C16H21N5O/c1-12-5-3-6-13(9-12)10-15(22)21-8-4-7-14(11-21)16-17-18-19-20(16)2/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3
InChIKeyFEHBHMRIQRBYLY-UHFFFAOYSA-N
XLogP1.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone (CID 110196494) is 2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone is Cc1cccc(CC(=O)N2CCCC(c3nnnn3C)C2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is FEHBHMRIQRBYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-5-3-6-13(9-12)10-15(22)21-8-4-7-14(11-21)16-17-18-19-20(16)2/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone?
2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 299.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110196494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).