2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone

C21H30N4O — CID 91775854

IUPAC2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
SMILESCc1ccc(C(C(=O)N2CCC(CCn3cccn3)CC2)N(C)C)cc1
InChIInChI=1S/C21H30N4O/c1-17-5-7-19(8-6-17)20(23(2)3)21(26)24-14-9-18(10-15-24)11-16-25-13-4-12-22-25/h4-8,12-13,18,20H,9-11,14-16H2,1-3H3
InChIKeyYMIHKPSVTGHYDP-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.12
Rot. Bonds6

About 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone

2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone (PubChem CID 91775854) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
PubChem CID91775854
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
SMILESCc1ccc(C(C(=O)N2CCC(CCn3cccn3)CC2)N(C)C)cc1
InChIInChI=1S/C21H30N4O/c1-17-5-7-19(8-6-17)20(23(2)3)21(26)24-14-9-18(10-15-24)11-16-25-13-4-12-22-25/h4-8,12-13,18,20H,9-11,14-16H2,1-3H3
InChIKeyYMIHKPSVTGHYDP-UHFFFAOYSA-N
XLogP3.12
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(dimethylamino)-1-(4-ethoxypiperidin-1-yl)-2-(4-methylphenyl)ethanone
CID 97129286
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone
CID 97187875
2-(dimethylamino)-2-(4-methylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 72921497
2-(dimethylamino)-1-(4-ethylsulfonylpiperazin-1-yl)-2-(4-methylphenyl)ethanone
CID 131889644
(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 97140521
(2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 97200788
(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494869
(4-methylthiadiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 70758865
4-(2-pyrazol-1-ylethyl)-N-(1-pyridin-3-ylpropyl)piperidine-1-carboxamide
CID 122565648
(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 118789478
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 97207855
2-(dimethylamino)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 72865250

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone (CID 91775854) is 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone is Cc1ccc(C(C(=O)N2CCC(CCn3cccn3)CC2)N(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
The InChIKey is YMIHKPSVTGHYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-17-5-7-19(8-6-17)20(23(2)3)21(26)24-14-9-18(10-15-24)11-16-25-13-4-12-22-25/h4-8,12-13,18,20H,9-11,14-16H2,1-3H3.
What are the key properties of 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone has a molecular weight of 354.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 91775854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).