[2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium

C17H27N4O4+ — CID 8692378

IUPAC[2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)C[NH+](C)CC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O4/c1-6-20(7-2)17(23)11-19(5)10-16(22)18-14-8-12(3)13(4)9-15(14)21(24)25/h8-9H,6-7,10-11H2,1-5H3,(H,18,22)/p+1
InChIKeyZSHZOMSLMUAJOL-UHFFFAOYSA-O
MW351.43 g/mol
LogP0.53
Rot. Bonds8

About [2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium

[2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8692378) has the molecular formula C17H27N4O4+ and a molecular weight of 351.43 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID8692378
Molecular FormulaC17H27N4O4+
Molecular Weight351.43 g/mol
Exact Mass351.20
IUPAC Name[2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)C[NH+](C)CC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O4/c1-6-20(7-2)17(23)11-19(5)10-16(22)18-14-8-12(3)13(4)9-15(14)21(24)25/h8-9H,6-7,10-11H2,1-5H3,(H,18,22)/p+1
InChIKeyZSHZOMSLMUAJOL-UHFFFAOYSA-O
XLogP0.53
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(diethylamino)-2-oxoethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8692228
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798663
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8863350
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8756805
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 60647006
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8717795
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9288051

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium (CID 8692378) is [2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium is CCN(CC)C(=O)C[NH+](C)CC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is ZSHZOMSLMUAJOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N4O4/c1-6-20(7-2)17(23)11-19(5)10-16(22)18-14-8-12(3)13(4)9-15(14)21(24)25/h8-9H,6-7,10-11H2,1-5H3,(H,18,22)/p+1.
What are the key properties of [2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium?
[2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 351.43 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8692378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).