[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium

C21H29N2O3+ — CID 8805912

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
SMILESCOc1ccc(C)cc1C[NH+](C)[C@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C21H28N2O3/c1-12-8-9-18(26-7)17(10-12)11-23(6)15(4)21(25)20-13(2)19(16(5)24)14(3)22-20/h8-10,15,22H,11H2,1-7H3/p+1/t15-/m1/s1
InChIKeyBCDYLCGWSKSCCD-OAHLLOKOSA-O
MW357.47 g/mol
LogP2.44
Rot. Bonds7

About [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium (PubChem CID 8805912) has the molecular formula C21H29N2O3+ and a molecular weight of 357.47 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
PubChem CID8805912
Molecular FormulaC21H29N2O3+
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
SMILESCOc1ccc(C)cc1C[NH+](C)[C@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C21H28N2O3/c1-12-8-9-18(26-7)17(10-12)11-23(6)15(4)21(25)20-13(2)19(16(5)24)14(3)22-20/h8-10,15,22H,11H2,1-7H3/p+1/t15-/m1/s1
InChIKeyBCDYLCGWSKSCCD-OAHLLOKOSA-O
XLogP2.44
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8680728
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8786306
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium
CID 8621204
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8982252
4-acetyl-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40953604
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8649253
ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8805585
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619541
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805602
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 55405163
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8742407

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
The IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium (CID 8805912) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium is COc1ccc(C)cc1C[NH+](C)[C@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
The InChIKey is BCDYLCGWSKSCCD-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H28N2O3/c1-12-8-9-18(26-7)17(10-12)11-23(6)15(4)21(25)20-13(2)19(16(5)24)14(3)22-20/h8-10,15,22H,11H2,1-7H3/p+1/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium has a molecular weight of 357.47 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8805912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).