[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

C21H27N2O4+ — CID 8550166

IUPAC[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C21H26N2O4/c1-14-9-19(26-4)20(27-5)11-17(14)12-23(3)13-21(25)22-18-8-6-7-16(10-18)15(2)24/h6-11H,12-13H2,1-5H3,(H,22,25)/p+1
InChIKeyBNZCOYAOVGRTAO-UHFFFAOYSA-O
MW371.46 g/mol
LogP1.87
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (PubChem CID 8550166) has the molecular formula C21H27N2O4+ and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
PubChem CID8550166
Molecular FormulaC21H27N2O4+
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C21H26N2O4/c1-14-9-19(26-4)20(27-5)11-17(14)12-23(3)13-21(25)22-18-8-6-7-16(10-18)15(2)24/h6-11H,12-13H2,1-5H3,(H,22,25)/p+1
InChIKeyBNZCOYAOVGRTAO-UHFFFAOYSA-O
XLogP1.87
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550222
N-(3-acetylphenyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110768011
N-(3-acetylphenyl)-2-(2-methoxy-4,5-dimethylphenyl)acetamide
CID 110767948
N-(3-acetylphenyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8719414
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 8552175
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8551397
[2-(3-acetylanilino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057793
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8550577
[2-(3-acetylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588768
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071
(4,5-dimethoxy-2-methylphenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8551992
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8680598

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (CID 8550166) is [2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is COc1cc(C)c(C[NH+](C)CC(=O)Nc2cccc(C(C)=O)c2)cc1OC.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The InChIKey is BNZCOYAOVGRTAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O4/c1-14-9-19(26-4)20(27-5)11-17(14)12-23(3)13-21(25)22-18-8-6-7-16(10-18)15(2)24/h6-11H,12-13H2,1-5H3,(H,22,25)/p+1.
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium has a molecular weight of 371.46 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8550166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).