N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide

C19H20ClN3O5 — CID 1349656

IUPACN-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
SMILESCC(C)(C)c1ccc(O)c(C=NNC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O5/c1-19(2,3)13-4-6-16(24)12(8-13)10-21-22-18(25)11-28-17-7-5-14(20)9-15(17)23(26)27/h4-10,24H,11H2,1-3H3,(H,22,25)
InChIKeyXRQJNCCZSAMXSL-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.78
Rot. Bonds6

About N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide

N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide (PubChem CID 1349656) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
PubChem CID1349656
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC NameN-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
SMILESCC(C)(C)c1ccc(O)c(C=NNC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O5/c1-19(2,3)13-4-6-16(24)12(8-13)10-21-22-18(25)11-28-17-7-5-14(20)9-15(17)23(26)27/h4-10,24H,11H2,1-3H3,(H,22,25)
InChIKeyXRQJNCCZSAMXSL-UHFFFAOYSA-N
XLogP3.78
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-(2,5-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 135588590
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827964
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2305863
N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136882181
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
CID 135628792
2-(4-chloro-2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 766399
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 136802325
2-(2-bromo-4-chlorophenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4925945
2-(2,4-dichlorophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 1246133
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135699251
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6899811
N-[(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1381839

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide?
The IUPAC name of N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide (CID 1349656) is N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide is CC(C)(C)c1ccc(O)c(C=NNC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide?
The InChIKey is XRQJNCCZSAMXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-19(2,3)13-4-6-16(24)12(8-13)10-21-22-18(25)11-28-17-7-5-14(20)9-15(17)23(26)27/h4-10,24H,11H2,1-3H3,(H,22,25).
What are the key properties of N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide?
N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide has a molecular weight of 405.84 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 1349656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).