2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C20H21N3O6 — CID 1182740

IUPAC2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C20H21N3O6/c1-20(2,3)14-4-6-15(7-5-14)27-11-19(24)22-21-10-13-8-17-18(29-12-28-17)9-16(13)23(25)26/h4-10H,11-12H2,1-3H3,(H,22,24)
InChIKeyZRIMQDOKBTUKLG-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.15
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 1182740) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID1182740
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C20H21N3O6/c1-20(2,3)14-4-6-15(7-5-14)27-11-19(24)22-21-10-13-8-17-18(29-12-28-17)9-16(13)23(25)26/h4-10H,11-12H2,1-3H3,(H,22,24)
InChIKeyZRIMQDOKBTUKLG-UHFFFAOYSA-N
XLogP3.15
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
2-(2,3-dimethylphenoxy)-N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)acetohydrazide
CID 5453775
N'~1~,N'~7~-bis[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]heptanedihydrazide
CID 9658158
3-(3,4-dihydroxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]propionamide
CID 56642883
N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]-2-phenoxyacetohydrazide
CID 6877204
2-(2,6-dimethylphenoxy)-N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]acetohydrazide
CID 6893136
Acetic acid, (p-((3-methyl-5-oxo-2-pyrazolin-4-ylidene)methyl)phenoxy)-, (4,5-dimethoxy-2-nitrobenzylidene)hydrazide
CID 9588476
N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]-2-(phenylsulfanyl)acetohydrazide
CID 9559038
N'-(4-(Benzyloxy)-3-methoxybenzylidene)-2-(4-nitrophenoxy)acetohydrazide
CID 9665542
morpholin-4-amine;N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanamide
CID 9568483
2-(4-Methoxyphenoxy)-N'-[(E)-(6-nitro-2H-1,3-benzodioxol-5-YL)methylidene]acetohydrazide
CID 9611185
2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 1216073

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 1182740) is 2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is CC(C)(C)c1ccc(OCC(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is ZRIMQDOKBTUKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-20(2,3)14-4-6-15(7-5-14)27-11-19(24)22-21-10-13-8-17-18(29-12-28-17)9-16(13)23(25)26/h4-10H,11-12H2,1-3H3,(H,22,24).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 399.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 1182740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).