(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one

C20H26N2O3 — CID 8754963

IUPAC(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)CCOc2ccccc2)c1C
InChIInChI=1S/C20H26N2O3/c1-13-18(16(4)23)14(2)21-19(13)20(24)15(3)22(5)11-12-25-17-9-7-6-8-10-17/h6-10,15,21H,11-12H2,1-5H3/t15-/m0/s1
InChIKeyNUWGVWPKLRIGMK-HNNXBMFYSA-N
MW342.44 g/mol
LogP3.42
Rot. Bonds8

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one (PubChem CID 8754963) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
PubChem CID8754963
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)CCOc2ccccc2)c1C
InChIInChI=1S/C20H26N2O3/c1-13-18(16(4)23)14(2)21-19(13)20(24)15(3)22(5)11-12-25-17-9-7-6-8-10-17/h6-10,15,21H,11-12H2,1-5H3/t15-/m0/s1
InChIKeyNUWGVWPKLRIGMK-HNNXBMFYSA-N
XLogP3.42
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one with MolForge

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Related Compounds

ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515426
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(thiophen-3-ylmethyl)amino]propan-1-one
CID 8925984
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
CID 8841265
1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one
CID 86847467
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
2-[[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]-N-(5-bromo-2-pyridinyl)acetamide
CID 56549344
methyl 2,4-dimethyl-5-[(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 8516723
4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 33394641
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
2-[[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8622785
1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500468
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one?
The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one (CID 8754963) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one?
The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)CCOc2ccccc2)c1C.
What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one?
The InChIKey is NUWGVWPKLRIGMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13-18(16(4)23)14(2)21-19(13)20(24)15(3)22(5)11-12-25-17-9-7-6-8-10-17/h6-10,15,21H,11-12H2,1-5H3/t15-/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one?
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one has a molecular weight of 342.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one is sourced from PubChem (CID 8754963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).