(5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

C21H27N2O3+ — CID 8588168

IUPAC(5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCCOc1ccc(C(C)=O)cc1C[NH+](C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H26N2O3/c1-5-26-20-11-8-17(16(3)24)12-18(20)13-23(4)14-21(25)22-19-9-6-15(2)7-10-19/h6-12H,5,13-14H2,1-4H3,(H,22,25)/p+1
InChIKeyHFLLNJMUOBLIBM-UHFFFAOYSA-O
MW355.46 g/mol
LogP2.25
Rot. Bonds8

About (5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

(5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (PubChem CID 8588168) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
PubChem CID8588168
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCCOc1ccc(C(C)=O)cc1C[NH+](C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H26N2O3/c1-5-26-20-11-8-17(16(3)24)12-18(20)13-23(4)14-21(25)22-19-9-6-15(2)7-10-19/h6-12H,5,13-14H2,1-4H3,(H,22,25)/p+1
InChIKeyHFLLNJMUOBLIBM-UHFFFAOYSA-O
XLogP2.25
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592692
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805336
[2-(3-acetylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588768
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium
CID 8818950
(2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8818931
[2-(4-chloroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 9040057
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9252847
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium
CID 8818719
[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9223062
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylbenzamide
CID 61013736
[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550166
(2-methoxy-5-methylphenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8641842

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (CID 8588168) is (5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is CCOc1ccc(C(C)=O)cc1C[NH+](C)CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The InChIKey is HFLLNJMUOBLIBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3/c1-5-26-20-11-8-17(16(3)24)12-18(20)13-23(4)14-21(25)22-19-9-6-15(2)7-10-19/h6-12H,5,13-14H2,1-4H3,(H,22,25)/p+1.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
(5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium has a molecular weight of 355.46 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8588168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).