1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone

C21H26N2O2 — CID 56504074

IUPAC1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CCC(Nc3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2O2/c1-16(2)17-8-10-20(11-9-17)25-15-21(24)23-13-12-19(14-23)22-18-6-4-3-5-7-18/h3-11,16,19,22H,12-15H2,1-2H3
InChIKeyHXSLOLRAZOPUDF-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.90
Rot. Bonds6

About 1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone

1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 56504074) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID56504074
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CCC(Nc3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2O2/c1-16(2)17-8-10-20(11-9-17)25-15-21(24)23-13-12-19(14-23)22-18-6-4-3-5-7-18/h3-11,16,19,22H,12-15H2,1-2H3
InChIKeyHXSLOLRAZOPUDF-UHFFFAOYSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572
1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030415
1-(3-anilinopyrrolidin-1-yl)-3-(4-chlorophenoxy)propan-1-one
CID 56533520
1-[4-(4-methylanilino)piperidin-1-yl]-2-phenoxyethanone
CID 3973578
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119485990
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
1-(3,5-dimethylpiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 112778015
2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
CID 45190494
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 119380301
[4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite
CID 145415559
2-phenoxy-1-[(3R)-3-[[(1R)-1-pyrazin-2-ylethyl]amino]pyrrolidin-1-yl]ethanone
CID 125141317

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone (CID 56504074) is 1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone is CC(C)c1ccc(OCC(=O)N2CCC(Nc3ccccc3)C2)cc1.
What is the InChIKey of 1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is HXSLOLRAZOPUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16(2)17-8-10-20(11-9-17)25-15-21(24)23-13-12-19(14-23)22-18-6-4-3-5-7-18/h3-11,16,19,22H,12-15H2,1-2H3.
What are the key properties of 1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone?
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 338.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 56504074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).