1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone

C22H28N2O3 — CID 164633120

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1C[C@H](c2ccc(C)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C22H28N2O3/c1-16-9-11-17(12-10-16)18-13-24(14-19(18)23(2)3)22(25)15-27-21-8-6-5-7-20(21)26-4/h5-12,18-19H,13-15H2,1-4H3/t18-,19+/m1/s1
InChIKeyPPMJYJQEARAXMY-MOPGFXCFSA-N
MW368.48 g/mol
LogP2.94
Rot. Bonds6

About 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone

1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 164633120) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID164633120
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1C[C@H](c2ccc(C)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C22H28N2O3/c1-16-9-11-17(12-10-16)18-13-24(14-19(18)23(2)3)22(25)15-27-21-8-6-5-7-20(21)26-4/h5-12,18-19H,13-15H2,1-4H3/t18-,19+/m1/s1
InChIKeyPPMJYJQEARAXMY-MOPGFXCFSA-N
XLogP2.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone
CID 72929443
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 156604026
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 70748789
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one
CID 91940500
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 70745019
(3S,4R)-3-(dimethylamino)-N-ethyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70761953
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110290223
1-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171713411
cyclohexyl-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 70785544
1-(3-aminopiperidin-1-yl)-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119377091
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 120750346

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 164633120) is 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1C[C@H](c2ccc(C)cc2)[C@@H](N(C)C)C1.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is PPMJYJQEARAXMY-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16-9-11-17(12-10-16)18-13-24(14-19(18)23(2)3)22(25)15-27-21-8-6-5-7-20(21)26-4/h5-12,18-19H,13-15H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 368.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 164633120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).