(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium

C19H24N3O5+ — CID 9101647

IUPAC(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2C)c(OC)c1
InChIInChI=1S/C19H23N3O5/c1-13-9-15(22(24)25)6-8-17(13)20-19(23)12-21(2)11-14-5-7-16(26-3)10-18(14)27-4/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1
InChIKeySYAHFRMEZVAQNA-UHFFFAOYSA-O
MW374.42 g/mol
LogP1.57
Rot. Bonds8

About (2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium

(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9101647) has the molecular formula C19H24N3O5+ and a molecular weight of 374.42 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
PubChem CID9101647
Molecular FormulaC19H24N3O5+
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC Name(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2C)c(OC)c1
InChIInChI=1S/C19H23N3O5/c1-13-9-15(22(24)25)6-8-17(13)20-19(23)12-21(2)11-14-5-7-16(26-3)10-18(14)27-4/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1
InChIKeySYAHFRMEZVAQNA-UHFFFAOYSA-O
XLogP1.57
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium
CID 8964419
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9196682
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805390
2-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 16913165
1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 17381058
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805430
(4-ethylphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8908159
(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 8961869
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9253471
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794772
(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9251612

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of (2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium (CID 9101647) is (2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for (2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for (2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium is COc1ccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2C)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is SYAHFRMEZVAQNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O5/c1-13-9-15(22(24)25)6-8-17(13)20-19(23)12-21(2)11-14-5-7-16(26-3)10-18(14)27-4/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1.
What are the key properties of (2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 374.42 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9101647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).