1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone

C17H21N3O2 — CID 139004864

IUPAC1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone
SMILESCn1cncc1CC(=O)N1CCC(CO)(c2ccccc2)C1
InChIInChI=1S/C17H21N3O2/c1-19-13-18-10-15(19)9-16(22)20-8-7-17(11-20,12-21)14-5-3-2-4-6-14/h2-6,10,13,21H,7-9,11-12H2,1H3
InChIKeyJJUDPNWWNZEVHU-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.13
Rot. Bonds4

About 1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone

1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone (PubChem CID 139004864) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone
PubChem CID139004864
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone
SMILESCn1cncc1CC(=O)N1CCC(CO)(c2ccccc2)C1
InChIInChI=1S/C17H21N3O2/c1-19-13-18-10-15(19)9-16(22)20-8-7-17(11-20,12-21)14-5-3-2-4-6-14/h2-6,10,13,21H,7-9,11-12H2,1H3
InChIKeyJJUDPNWWNZEVHU-UHFFFAOYSA-N
XLogP1.13
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone
CID 139004889
1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 139010136
3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide
CID 154745719
[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 139004895
2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
CID 167915033
3-(3-methylimidazol-4-yl)-1-[(3S)-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-yl]propan-1-one
CID 124621260
3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018216
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 159705164
1-(3-ethyl-3-phenylazetidin-1-yl)pentan-1-one
CID 163612961
4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621945
1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione
CID 154849539

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone (CID 139004864) is 1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone is Cn1cncc1CC(=O)N1CCC(CO)(c2ccccc2)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone?
The InChIKey is JJUDPNWWNZEVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-13-18-10-15(19)9-16(22)20-8-7-17(11-20,12-21)14-5-3-2-4-6-14/h2-6,10,13,21H,7-9,11-12H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone?
1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone has a molecular weight of 299.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone is sourced from PubChem (CID 139004864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).