2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone

C21H26N2O3 — CID 178102995

IUPAC2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccncc1C(O)C1CCCN1C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-14-6-7-16(11-15(14)2)12-20(24)23-10-4-5-18(23)21(25)17-13-22-9-8-19(17)26-3/h6-9,11,13,18,21,25H,4-5,10,12H2,1-3H3
InChIKeyVLIHRUXYGXICPO-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.97
Rot. Bonds5

About 2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone

2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 178102995) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID178102995
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccncc1C(O)C1CCCN1C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-14-6-7-16(11-15(14)2)12-20(24)23-10-4-5-18(23)21(25)17-13-22-9-8-19(17)26-3/h6-9,11,13,18,21,25H,4-5,10,12H2,1-3H3
InChIKeyVLIHRUXYGXICPO-UHFFFAOYSA-N
XLogP2.97
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 178103349
2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 178103234
3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one
CID 178103230
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 80678249
1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 178103082
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119434544
2-(3,4-dimethylphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484044
1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 110218163
2-(4-methoxy-3-methylphenyl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46981954
2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 92590544
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664
tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate
CID 178103353

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone (CID 178102995) is 2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone is COc1ccncc1C(O)C1CCCN1C(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is VLIHRUXYGXICPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-6-7-16(11-15(14)2)12-20(24)23-10-4-5-18(23)21(25)17-13-22-9-8-19(17)26-3/h6-9,11,13,18,21,25H,4-5,10,12H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone?
2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 178102995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).