3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one

C17H23N5O — CID 653104

IUPAC3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(-c2nnn(CCC(=O)N3CCCCC3C)n2)cc1
InChIInChI=1S/C17H23N5O/c1-13-6-8-15(9-7-13)17-18-20-22(19-17)12-10-16(23)21-11-4-3-5-14(21)2/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeySPTJWPLSSBDADA-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.44
Rot. Bonds4

About 3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one

3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one (PubChem CID 653104) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one
PubChem CID653104
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(-c2nnn(CCC(=O)N3CCCCC3C)n2)cc1
InChIInChI=1S/C17H23N5O/c1-13-6-8-15(9-7-13)17-18-20-22(19-17)12-10-16(23)21-11-4-3-5-14(21)2/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeySPTJWPLSSBDADA-UHFFFAOYSA-N
XLogP2.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one (CID 653104) is 3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one is Cc1ccc(-c2nnn(CCC(=O)N3CCCCC3C)n2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one?
The InChIKey is SPTJWPLSSBDADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13-6-8-15(9-7-13)17-18-20-22(19-17)12-10-16(23)21-11-4-3-5-14(21)2/h6-9,14H,3-5,10-12H2,1-2H3.
What are the key properties of 3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one?
3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 653104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).