1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone

C20H32FN3O2 — CID 72864547

IUPAC1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2C[C@@H](CN(C)CCN(C)C)[C@@H](CO)C2)cc1F
InChIInChI=1S/C20H32FN3O2/c1-15-5-6-16(9-19(15)21)10-20(26)24-12-17(18(13-24)14-25)11-23(4)8-7-22(2)3/h5-6,9,17-18,25H,7-8,10-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyFOIUJHGKCJMHQL-QZTJIDSGSA-N
MW365.49 g/mol
LogP1.24
Rot. Bonds8

About 1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone

1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone (PubChem CID 72864547) has the molecular formula C20H32FN3O2 and a molecular weight of 365.49 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone
PubChem CID72864547
Molecular FormulaC20H32FN3O2
Molecular Weight365.49 g/mol
Exact Mass365.25
IUPAC Name1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2C[C@@H](CN(C)CCN(C)C)[C@@H](CO)C2)cc1F
InChIInChI=1S/C20H32FN3O2/c1-15-5-6-16(9-19(15)21)10-20(26)24-12-17(18(13-24)14-25)11-23(4)8-7-22(2)3/h5-6,9,17-18,25H,7-8,10-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyFOIUJHGKCJMHQL-QZTJIDSGSA-N
XLogP1.24
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 70753516
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 78086880
2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 70783404
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70721950
[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 70711935
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 70783318
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 70787444
2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 72877636
(5-chloro-2-hydroxyphenyl)-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78083881
2-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 70736532
2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 72907998
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone (CID 72864547) is 1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2C[C@@H](CN(C)CCN(C)C)[C@@H](CO)C2)cc1F.
What is the InChIKey of 1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone?
The InChIKey is FOIUJHGKCJMHQL-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H32FN3O2/c1-15-5-6-16(9-19(15)21)10-20(26)24-12-17(18(13-24)14-25)11-23(4)8-7-22(2)3/h5-6,9,17-18,25H,7-8,10-14H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone?
1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone has a molecular weight of 365.49 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 72864547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).