cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium

C21H26N3O4+ — CID 8770655

IUPACcyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)C2CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-14-4-11-19(24(26)27)21(15(14)2)22-20(25)13-23(17-7-8-17)12-16-5-9-18(28-3)10-6-16/h4-6,9-11,17H,7-8,12-13H2,1-3H3,(H,22,25)/p+1
InChIKeyYEFCANGRZZHMPZ-UHFFFAOYSA-O
MW384.46 g/mol
LogP2.41
Rot. Bonds8

About cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium

cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium (PubChem CID 8770655) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
PubChem CID8770655
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Namecyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)C2CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-14-4-11-19(24(26)27)21(15(14)2)22-20(25)13-23(17-7-8-17)12-16-5-9-18(28-3)10-6-16/h4-6,9-11,17H,7-8,12-13H2,1-3H3,(H,22,25)/p+1
InChIKeyYEFCANGRZZHMPZ-UHFFFAOYSA-O
XLogP2.41
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.41
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

cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8978323
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]azanium
CID 8770051
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550
methyl 1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555384
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 8710865
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7146976
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8833628
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 8770300
(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8709146
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 8709472
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8717795

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium (CID 8770655) is cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH+](CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is YEFCANGRZZHMPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-14-4-11-19(24(26)27)21(15(14)2)22-20(25)13-23(17-7-8-17)12-16-5-9-18(28-3)10-6-16/h4-6,9-11,17H,7-8,12-13H2,1-3H3,(H,22,25)/p+1.
What are the key properties of cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium?
cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 384.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 8770655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).