[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate

C18H19N3O5 — CID 2935449

IUPAC[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
SMILESCc1cc(C)c(C)c(OCC(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H19N3O5/c1-11-8-12(2)13(3)16(9-11)25-10-17(22)26-20-18(19)14-4-6-15(7-5-14)21(23)24/h4-9H,10H2,1-3H3,(H2,19,20)
InChIKeyFCOULURUUVNUHT-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.76
Rot. Bonds6

About [[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate

[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate (PubChem CID 2935449) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
PubChem CID2935449
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
SMILESCc1cc(C)c(C)c(OCC(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H19N3O5/c1-11-8-12(2)13(3)16(9-11)25-10-17(22)26-20-18(19)14-4-6-15(7-5-14)21(23)24/h4-9H,10H2,1-3H3,(H2,19,20)
InChIKeyFCOULURUUVNUHT-UHFFFAOYSA-N
XLogP2.76
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 135468782
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 135468783
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 2913710
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6034101
[2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 3310481
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
CID 2961086
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2869264

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate?
The IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate (CID 2935449) is [[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate.
What is the SMILES notation for [[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate?
The canonical SMILES for [[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate is Cc1cc(C)c(C)c(OCC(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate?
The InChIKey is FCOULURUUVNUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11-8-12(2)13(3)16(9-11)25-10-17(22)26-20-18(19)14-4-6-15(7-5-14)21(23)24/h4-9H,10H2,1-3H3,(H2,19,20).
What are the key properties of [[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate?
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate has a molecular weight of 357.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate is sourced from PubChem (CID 2935449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).