2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

C19H28N2O — CID 167903948

IUPAC2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCC(C3CCN(C)CC3)C2)c1
InChIInChI=1S/C19H28N2O/c1-15-4-3-5-16(12-15)13-19(22)21-11-8-18(14-21)17-6-9-20(2)10-7-17/h3-5,12,17-18H,6-11,13-14H2,1-2H3
InChIKeyRELUSXHKCWALDW-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.73
Rot. Bonds3

About 2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 167903948) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID167903948
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCC(C3CCN(C)CC3)C2)c1
InChIInChI=1S/C19H28N2O/c1-15-4-3-5-16(12-15)13-19(22)21-11-8-18(14-21)17-6-9-20(2)10-7-17/h3-5,12,17-18H,6-11,13-14H2,1-2H3
InChIKeyRELUSXHKCWALDW-UHFFFAOYSA-N
XLogP2.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-1-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 97061949
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 79880159
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
1-[(3R)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 124760656
2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124725456
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 55220165
1-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90636962
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (CID 167903948) is 2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is Cc1cccc(CC(=O)N2CCC(C3CCN(C)CC3)C2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is RELUSXHKCWALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-15-4-3-5-16(12-15)13-19(22)21-11-8-18(14-21)17-6-9-20(2)10-7-17/h3-5,12,17-18H,6-11,13-14H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 300.45 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167903948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).