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

C20H24N2O4 — CID 8924899

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C20H24N2O4/c1-11-18(14(4)23)12(2)21-19(11)20(24)13(3)22(5)9-15-6-7-16-17(8-15)26-10-25-16/h6-8,13,21H,9-10H2,1-5H3/t13-/m1/s1
InChIKeyFBYMLBLZVQMCKZ-CYBMUJFWSA-N
MW356.42 g/mol
LogP3.27
Rot. Bonds6

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

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one (PubChem CID 8924899) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
PubChem CID8924899
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C20H24N2O4/c1-11-18(14(4)23)12(2)21-19(11)20(24)13(3)22(5)9-15-6-7-16-17(8-15)26-10-25-16/h6-8,13,21H,9-10H2,1-5H3/t13-/m1/s1
InChIKeyFBYMLBLZVQMCKZ-CYBMUJFWSA-N
XLogP3.27
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl 5-[(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9357121
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(thiophen-3-ylmethyl)amino]propan-1-one
CID 8925984
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one
CID 8559811
1-(3-acetyl-2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
CID 163562713
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one
CID 46631671
1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2112038
ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515426
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
ethyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515189
(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide
CID 8746326
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 8747887
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
CID 8754963

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one (CID 8924899) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one?
The InChIKey is FBYMLBLZVQMCKZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-11-18(14(4)23)12(2)21-19(11)20(24)13(3)22(5)9-15-6-7-16-17(8-15)26-10-25-16/h6-8,13,21H,9-10H2,1-5H3/t13-/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one has a molecular weight of 356.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one is sourced from PubChem (CID 8924899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).