3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one

C21H26N2O2 — CID 99783146

IUPAC3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(OCCC(=O)N2C[C@@H](C)C[C@@H]2c2cccnc2)c(C)c1
InChIInChI=1S/C21H26N2O2/c1-15-6-7-20(17(3)11-15)25-10-8-21(24)23-14-16(2)12-19(23)18-5-4-9-22-13-18/h4-7,9,11,13,16,19H,8,10,12,14H2,1-3H3/t16-,19+/m0/s1
InChIKeyKZWADBPSBYWHMG-QFBILLFUSA-N
MW338.45 g/mol
LogP4.08
Rot. Bonds5

About 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one

3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 99783146) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
PubChem CID99783146
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(OCCC(=O)N2C[C@@H](C)C[C@@H]2c2cccnc2)c(C)c1
InChIInChI=1S/C21H26N2O2/c1-15-6-7-20(17(3)11-15)25-10-8-21(24)23-14-16(2)12-19(23)18-5-4-9-22-13-18/h4-7,9,11,13,16,19H,8,10,12,14H2,1-3H3/t16-,19+/m0/s1
InChIKeyKZWADBPSBYWHMG-QFBILLFUSA-N
XLogP4.08
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(2,4-dimethylphenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 17217256
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578824
(3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 119035782
(3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 99842636
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 94281950
4-[(4-methyl-2-pyridin-3-ylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122028137
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one (CID 99783146) is 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one is Cc1ccc(OCCC(=O)N2C[C@@H](C)C[C@@H]2c2cccnc2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is KZWADBPSBYWHMG-QFBILLFUSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-6-7-20(17(3)11-15)25-10-8-21(24)23-14-16(2)12-19(23)18-5-4-9-22-13-18/h4-7,9,11,13,16,19H,8,10,12,14H2,1-3H3/t16-,19+/m0/s1.
What are the key properties of 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one?
3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 338.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99783146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).