1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one

C20H26N2O2 — CID 18097377

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)NC(C)c2ccccc2C)c1C
InChIInChI=1S/C20H26N2O2/c1-11-9-7-8-10-17(11)13(3)21-15(5)20(24)19-12(2)18(16(6)23)14(4)22-19/h7-10,13,15,21-22H,1-6H3
InChIKeyWQORVOZTPHMYAX-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.06
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one (PubChem CID 18097377) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one
PubChem CID18097377
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)NC(C)c2ccccc2C)c1C
InChIInChI=1S/C20H26N2O2/c1-11-9-7-8-10-17(11)13(3)21-15(5)20(24)19-12(2)18(16(6)23)14(4)22-19/h7-10,13,15,21-22H,1-6H3
InChIKeyWQORVOZTPHMYAX-UHFFFAOYSA-N
XLogP4.06
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one
CID 8689164
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one
CID 8639901
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one
CID 8886211
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one
CID 18097371
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 8840715
2-[[(1R)-1-(2-methylphenyl)ethyl]amino]propanamide
CID 81375516
methyl 5-[(2R)-2-[[(1S)-1-(furan-2-yl)ethyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8920722
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
4-acetyl-3,5-dimethyl-N-(2-methyl-1-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 46530467
4-acetyl-3,5-dimethyl-N-(1-pyridin-2-ylethyl)-1H-pyrrole-2-carboxamide
CID 17391873
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one (CID 18097377) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)NC(C)c2ccccc2C)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one?
The InChIKey is WQORVOZTPHMYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-11-9-7-8-10-17(11)13(3)21-15(5)20(24)19-12(2)18(16(6)23)14(4)22-19/h7-10,13,15,21-22H,1-6H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one has a molecular weight of 326.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one is sourced from PubChem (CID 18097377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).