N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C24H31N3O6 — CID 135472672

IUPACN-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESC/C(=N\NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1cc(O)ccc1O
InChIInChI=1S/C24H31N3O6/c1-15(18-12-17(28)8-9-20(18)29)25-26-22(30)13-33-21-10-7-16(11-19(21)27(31)32)24(5,6)14-23(2,3)4/h7-12,28-29H,13-14H2,1-6H3,(H,26,30)/b25-15+
InChIKeyIUUNZPGENOLCNX-MFKUBSTISA-N
MW457.53 g/mol
LogP4.64
Rot. Bonds8

About N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 135472672) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
PubChem CID135472672
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC NameN-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESC/C(=N\NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1cc(O)ccc1O
InChIInChI=1S/C24H31N3O6/c1-15(18-12-17(28)8-9-20(18)29)25-26-22(30)13-33-21-10-7-16(11-19(21)27(31)32)24(5,6)14-23(2,3)4/h7-12,28-29H,13-14H2,1-6H3,(H,26,30)/b25-15+
InChIKeyIUUNZPGENOLCNX-MFKUBSTISA-N
XLogP4.64
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2305863
N-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 3130890
2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide
CID 2835672
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6899835
2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide
CID 2318470
N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2318407
2-(2-bromo-4-ethylphenoxy)-N-[1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide
CID 165341936
2-(2-nitrophenoxy)-N-[(Z)-1-(2,4,5-trimethylphenyl)ethylideneamino]acetamide
CID 9466938
2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2318401
2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 135472669
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135549765

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 135472672) is N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is C/C(=N\NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1cc(O)ccc1O.
What is the InChIKey of N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The InChIKey is IUUNZPGENOLCNX-MFKUBSTISA-N. The full InChI is InChI=1S/C24H31N3O6/c1-15(18-12-17(28)8-9-20(18)29)25-26-22(30)13-33-21-10-7-16(11-19(21)27(31)32)24(5,6)14-23(2,3)4/h7-12,28-29H,13-14H2,1-6H3,(H,26,30)/b25-15+.
What are the key properties of N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 457.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 135472672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).