2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

C19H28N2O2 — CID 95736155

IUPAC2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1CCC[C@H]1[C@@H]1CCCN1C
InChIInChI=1S/C19H28N2O2/c1-14-8-9-18(23-3)15(12-14)13-19(22)21-11-5-7-17(21)16-6-4-10-20(16)2/h8-9,12,16-17H,4-7,10-11,13H2,1-3H3/t16-,17-/m0/s1
InChIKeyXQRYFXYUUXSVKO-IRXDYDNUSA-N
MW316.44 g/mol
LogP2.63
Rot. Bonds4

About 2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95736155) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID95736155
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1CCC[C@H]1[C@@H]1CCCN1C
InChIInChI=1S/C19H28N2O2/c1-14-8-9-18(23-3)15(12-14)13-19(22)21-11-5-7-17(21)16-6-4-10-20(16)2/h8-9,12,16-17H,4-7,10-11,13H2,1-3H3/t16-,17-/m0/s1
InChIKeyXQRYFXYUUXSVKO-IRXDYDNUSA-N
XLogP2.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
2-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 98761453
3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95303102
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 110801677
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 43422284
(5-chloro-2-methoxyphenyl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95336594
N-cyclopentyl-4-[2-(2-methoxy-5-methylphenyl)acetyl]piperazine-1-carboxamide
CID 110812906
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 79403824
(3-methoxy-4-methylphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95291169
2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427864

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (CID 95736155) is 2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is COc1ccc(C)cc1CC(=O)N1CCC[C@H]1[C@@H]1CCCN1C.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is XQRYFXYUUXSVKO-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14-8-9-18(23-3)15(12-14)13-19(22)21-11-5-7-17(21)16-6-4-10-20(16)2/h8-9,12,16-17H,4-7,10-11,13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 316.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95736155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).