[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone

C22H25N5O — CID 56868072

IUPAC[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCc1ccccc1CCC1CCCN(C(=O)c2ccccc2-c2nn[nH]n2)C1
InChIInChI=1S/C22H25N5O/c1-16-7-2-3-9-18(16)13-12-17-8-6-14-27(15-17)22(28)20-11-5-4-10-19(20)21-23-25-26-24-21/h2-5,7,9-11,17H,6,8,12-15H2,1H3,(H,23,24,25,26)
InChIKeyUBEDZCBZPFMXBQ-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.66
Rot. Bonds5

About [3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone

[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 56868072) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is [3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID56868072
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCc1ccccc1CCC1CCCN(C(=O)c2ccccc2-c2nn[nH]n2)C1
InChIInChI=1S/C22H25N5O/c1-16-7-2-3-9-18(16)13-12-17-8-6-14-27(15-17)22(28)20-11-5-4-10-19(20)21-23-25-26-24-21/h2-5,7,9-11,17H,6,8,12-15H2,1H3,(H,23,24,25,26)
InChIKeyUBEDZCBZPFMXBQ-UHFFFAOYSA-N
XLogP3.66
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of [3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone (CID 56868072) is [3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone is Cc1ccccc1CCC1CCCN(C(=O)c2ccccc2-c2nn[nH]n2)C1.
What is the InChIKey of [3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is UBEDZCBZPFMXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-16-7-2-3-9-18(16)13-12-17-8-6-14-27(15-17)22(28)20-11-5-4-10-19(20)21-23-25-26-24-21/h2-5,7,9-11,17H,6,8,12-15H2,1H3,(H,23,24,25,26).
What are the key properties of [3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 375.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 56868072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).