2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide

C19H20N4O7 — CID 3097879

IUPAC2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C19H20N4O7/c1-19(2,3)13-4-6-15(7-5-13)30-11-17(24)21-20-10-12-8-14(22(26)27)9-16(18(12)25)23(28)29/h4-10,25H,11H2,1-3H3,(H,21,24)
InChIKeyBSGSJHSZBTVHIW-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.04
Rot. Bonds7

About 2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide

2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide (PubChem CID 3097879) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
PubChem CID3097879
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC Name2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C19H20N4O7/c1-19(2,3)13-4-6-15(7-5-13)30-11-17(24)21-20-10-12-8-14(22(26)27)9-16(18(12)25)23(28)29/h4-10,25H,11H2,1-3H3,(H,21,24)
InChIKeyBSGSJHSZBTVHIW-UHFFFAOYSA-N
XLogP3.04
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 135479489
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135876553
2-(4-tert-butylphenoxy)-N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 25251574
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135644095
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 4520791
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094
2-(2-cyanophenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135419880
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide (CID 3097879) is 2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide is CC(C)(C)c1ccc(OCC(=O)NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The InChIKey is BSGSJHSZBTVHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7/c1-19(2,3)13-4-6-15(7-5-13)30-11-17(24)21-20-10-12-8-14(22(26)27)9-16(18(12)25)23(28)29/h4-10,25H,11H2,1-3H3,(H,21,24).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide has a molecular weight of 416.39 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3097879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).