3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide

C22H26N2O3 — CID 95729048

IUPAC3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCc1cccc(OCC(=O)N2CC[C@H](Cc3cccc(C(N)=O)c3)C2)c1C
InChIInChI=1S/C22H26N2O3/c1-15-5-3-8-20(16(15)2)27-14-21(25)24-10-9-18(13-24)11-17-6-4-7-19(12-17)22(23)26/h3-8,12,18H,9-11,13-14H2,1-2H3,(H2,23,26)/t18-/m1/s1
InChIKeyYHSALLDYPQJHQQ-GOSISDBHSA-N
MW366.46 g/mol
LogP2.87
Rot. Bonds6

About 3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide

3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 95729048) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID95729048
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCc1cccc(OCC(=O)N2CC[C@H](Cc3cccc(C(N)=O)c3)C2)c1C
InChIInChI=1S/C22H26N2O3/c1-15-5-3-8-20(16(15)2)27-14-21(25)24-10-9-18(13-24)11-17-6-4-7-19(12-17)22(23)26/h3-8,12,18H,9-11,13-14H2,1-2H3,(H2,23,26)/t18-/m1/s1
InChIKeyYHSALLDYPQJHQQ-GOSISDBHSA-N
XLogP2.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
3-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 72937568
3-[[(3R)-1-[2-[cyclopentyl(methyl)amino]acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95728061
3-[[1-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 56897661
3-[[(3R)-1-[2-(azepan-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95711699
3-[[1-[3-[ethyl(methyl)amino]propanoyl]pyrrolidin-3-yl]methyl]benzamide
CID 86283537
2-(2,3-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 138623960
3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 70777945
3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 56912426
3-[[(3R)-1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl]benzamide
CID 95724298
3-[[1-(4-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 56911925

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide (CID 95729048) is 3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide is Cc1cccc(OCC(=O)N2CC[C@H](Cc3cccc(C(N)=O)c3)C2)c1C.
What is the InChIKey of 3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is YHSALLDYPQJHQQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-5-3-8-20(16(15)2)27-14-21(25)24-10-9-18(13-24)11-17-6-4-7-19(12-17)22(23)26/h3-8,12,18H,9-11,13-14H2,1-2H3,(H2,23,26)/t18-/m1/s1.
What are the key properties of 3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide?
3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 366.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 95729048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).