3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one

C21H29N3O — CID 45208694

IUPAC3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
SMILESCc1ccccc1CCC1CCCN(C(=O)CCn2ccnc2C)C1
InChIInChI=1S/C21H29N3O/c1-17-6-3-4-8-20(17)10-9-19-7-5-13-24(16-19)21(25)11-14-23-15-12-22-18(23)2/h3-4,6,8,12,15,19H,5,7,9-11,13-14,16H2,1-2H3
InChIKeyXQCSFMCCZSHCMR-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.76
Rot. Bonds6

About 3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one

3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one (PubChem CID 45208694) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
PubChem CID45208694
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
SMILESCc1ccccc1CCC1CCCN(C(=O)CCn2ccnc2C)C1
InChIInChI=1S/C21H29N3O/c1-17-6-3-4-8-20(17)10-9-19-7-5-13-24(16-19)21(25)11-14-23-15-12-22-18(23)2/h3-4,6,8,12,15,19H,5,7,9-11,13-14,16H2,1-2H3
InChIKeyXQCSFMCCZSHCMR-UHFFFAOYSA-N
XLogP3.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]propan-1-one
CID 45184157
1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 25386216
2-cyclopropyl-1-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 26390637
1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 80668955
[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42361597
N-[2-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 56878402
4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid
CID 126451472
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 97200732
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 26407024
(1-methylcyclopropyl)-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 25458378
6-methyl-5-[2-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 95545178
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 29028808

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one (CID 45208694) is 3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one is Cc1ccccc1CCC1CCCN(C(=O)CCn2ccnc2C)C1.
What is the InChIKey of 3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one?
The InChIKey is XQCSFMCCZSHCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-17-6-3-4-8-20(17)10-9-19-7-5-13-24(16-19)21(25)11-14-23-15-12-22-18(23)2/h3-4,6,8,12,15,19H,5,7,9-11,13-14,16H2,1-2H3.
What are the key properties of 3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one?
3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one has a molecular weight of 339.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45208694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).