2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone

C19H28N2O3 — CID 72922814

IUPAC2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone
SMILESCCC[C@@H]1CN(C(=O)COc2ccc(C(C)=O)cc2)C[C@H]1N(C)C
InChIInChI=1S/C19H28N2O3/c1-5-6-16-11-21(12-18(16)20(3)4)19(23)13-24-17-9-7-15(8-10-17)14(2)22/h7-10,16,18H,5-6,11-13H2,1-4H3/t16-,18-/m1/s1
InChIKeySEDLNOZQGRLOEU-SJLPKXTDSA-N
MW332.44 g/mol
LogP2.46
Rot. Bonds7

About 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone

2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone (PubChem CID 72922814) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone
PubChem CID72922814
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone
SMILESCCC[C@@H]1CN(C(=O)COc2ccc(C(C)=O)cc2)C[C@H]1N(C)C
InChIInChI=1S/C19H28N2O3/c1-5-6-16-11-21(12-18(16)20(3)4)19(23)13-24-17-9-7-15(8-10-17)14(2)22/h7-10,16,18H,5-6,11-13H2,1-4H3/t16-,18-/m1/s1
InChIKeySEDLNOZQGRLOEU-SJLPKXTDSA-N
XLogP2.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 133138412
[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 70731861
2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133127908
1-[4-[2-oxo-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 17234094
2-(4-acetylphenoxy)-1-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122279318
3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 72857027
2-[2-[1-[2-(4-acetylphenoxy)acetyl]piperidin-3-yl]imidazol-1-yl]acetamide
CID 72939253
4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 61421699
1-(4-acetylphenoxy)nonadecan-2-one
CID 70227901
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 18166061
2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone (CID 72922814) is 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone is CCC[C@@H]1CN(C(=O)COc2ccc(C(C)=O)cc2)C[C@H]1N(C)C.
What is the InChIKey of 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone?
The InChIKey is SEDLNOZQGRLOEU-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-5-6-16-11-21(12-18(16)20(3)4)19(23)13-24-17-9-7-15(8-10-17)14(2)22/h7-10,16,18H,5-6,11-13H2,1-4H3/t16-,18-/m1/s1.
What are the key properties of 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone?
2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone has a molecular weight of 332.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72922814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).