(3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate

C22H26N2O6 — CID 35310394

IUPAC(3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OCc2c(C)cc(C)c(C(C)=O)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N2O6/c1-13-10-14(2)21(16(4)25)15(3)18(13)12-30-22(26)17-6-7-19(23-8-9-29-5)20(11-17)24(27)28/h6-7,10-11,23H,8-9,12H2,1-5H3
InChIKeyMYUKDIUGLFOGTB-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.14
Rot. Bonds9

About (3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate

(3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate (PubChem CID 35310394) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
PubChem CID35310394
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OCc2c(C)cc(C)c(C(C)=O)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N2O6/c1-13-10-14(2)21(16(4)25)15(3)18(13)12-30-22(26)17-6-7-19(23-8-9-29-5)20(11-17)24(27)28/h6-7,10-11,23H,8-9,12H2,1-5H3
InChIKeyMYUKDIUGLFOGTB-UHFFFAOYSA-N
XLogP4.14
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310270
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate
CID 55394027
(2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310470
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913
N-(5-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 26721757
N-(2-carbamoylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 9399328
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate (CID 35310394) is (3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate.
What is the SMILES notation for (3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The canonical SMILES for (3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate is COCCNc1ccc(C(=O)OCc2c(C)cc(C)c(C(C)=O)c2C)cc1[N+](=O)[O-].
What is the InChIKey of (3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The InChIKey is MYUKDIUGLFOGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-13-10-14(2)21(16(4)25)15(3)18(13)12-30-22(26)17-6-7-19(23-8-9-29-5)20(11-17)24(27)28/h6-7,10-11,23H,8-9,12H2,1-5H3.
What are the key properties of (3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
(3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate has a molecular weight of 414.46 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate is sourced from PubChem (CID 35310394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).