(4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone

C22H28N2O — CID 121450378

IUPAC(4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCCC2Cc2ccccn2)cc1
InChIInChI=1S/C22H28N2O/c1-22(2,3)18-12-10-17(11-13-18)21(25)24-15-7-5-9-20(24)16-19-8-4-6-14-23-19/h4,6,8,10-14,20H,5,7,9,15-16H2,1-3H3
InChIKeyMNXWLBDVRZEWHO-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.62
Rot. Bonds3

About (4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone

(4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone (PubChem CID 121450378) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
PubChem CID121450378
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCCC2Cc2ccccn2)cc1
InChIInChI=1S/C22H28N2O/c1-22(2,3)18-12-10-17(11-13-18)21(25)24-15-7-5-9-20(24)16-19-8-4-6-14-23-19/h4,6,8,10-14,20H,5,7,9,15-16H2,1-3H3
InChIKeyMNXWLBDVRZEWHO-UHFFFAOYSA-N
XLogP4.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 130315704
(4-methylphenyl)-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 121451699
4-(2-ethylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)benzamide
CID 109047547
1-[(2R)-2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95842154
(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396240
[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(2S)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]methanone
CID 99932008
[4-(pyridin-2-ylmethoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617548
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
(4-fluoro-3-hydroxyphenyl)-[(2R)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]methanone
CID 99932075
1-[(3R)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 42096263
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
3-[1-[4-(phenylcarbamoyl)benzoyl]piperidin-2-yl]propanoic acid
CID 120536874

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone (CID 121450378) is (4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCCCC2Cc2ccccn2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is MNXWLBDVRZEWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-22(2,3)18-12-10-17(11-13-18)21(25)24-15-7-5-9-20(24)16-19-8-4-6-14-23-19/h4,6,8,10-14,20H,5,7,9,15-16H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone?
(4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 336.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 121450378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).