[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium

C17H27N4O5+ — CID 8756805

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cc(NC(=O)C[NH+](C)CC(=O)NC(C)(C)C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O5/c1-11-7-13(21(24)25)14(26-6)8-12(11)18-15(22)9-20(5)10-16(23)19-17(2,3)4/h7-8H,9-10H2,1-6H3,(H,18,22)(H,19,23)/p+1
InChIKeyVATQMGGPYIEHJN-UHFFFAOYSA-O
MW367.43 g/mol
LogP0.28
Rot. Bonds7

About [2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8756805) has the molecular formula C17H27N4O5+ and a molecular weight of 367.43 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID8756805
Molecular FormulaC17H27N4O5+
Molecular Weight367.43 g/mol
Exact Mass367.20
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cc(NC(=O)C[NH+](C)CC(=O)NC(C)(C)C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O5/c1-11-7-13(21(24)25)14(26-6)8-12(11)18-15(22)9-20(5)10-16(23)19-17(2,3)4/h7-8H,9-10H2,1-6H3,(H,18,22)(H,19,23)/p+1
InChIKeyVATQMGGPYIEHJN-UHFFFAOYSA-O
XLogP0.28
TPSA115.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.28
H-Bond Donors ≤ 53
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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711426
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024965
(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9136510
(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798541
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168123
1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8745876
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8865828
2-(2-chloroanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9098737
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
2-(2-fluoro-4-methylanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9100984
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium (CID 8756805) is [2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium is COc1cc(NC(=O)C[NH+](C)CC(=O)NC(C)(C)C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is VATQMGGPYIEHJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N4O5/c1-11-7-13(21(24)25)14(26-6)8-12(11)18-15(22)9-20(5)10-16(23)19-17(2,3)4/h7-8H,9-10H2,1-6H3,(H,18,22)(H,19,23)/p+1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 367.43 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8756805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).