N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C23H29N3O6 — CID 2305863

IUPACN-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(O)cc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H29N3O6/c1-22(2,3)14-23(4,5)16-7-9-20(18(10-16)26(30)31)32-13-21(29)25-24-12-15-6-8-17(27)11-19(15)28/h6-12,27-28H,13-14H2,1-5H3,(H,25,29)
InChIKeyCGZPJBPOTUVKDJ-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.25
Rot. Bonds8

About N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 2305863) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
PubChem CID2305863
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC NameN-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(O)cc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H29N3O6/c1-22(2,3)14-23(4,5)16-7-9-20(18(10-16)26(30)31)32-13-21(29)25-24-12-15-6-8-17(27)11-19(15)28/h6-12,27-28H,13-14H2,1-5H3,(H,25,29)
InChIKeyCGZPJBPOTUVKDJ-UHFFFAOYSA-N
XLogP4.25
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6899835
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 135472672
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136664097
N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2318407
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-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
CID 1349656
2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide
CID 2835672
2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide
CID 2318470
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 135479489
2-(4-tert-butylphenoxy)-N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 25251574

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 2305863) is N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(O)cc2O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The InChIKey is CGZPJBPOTUVKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-22(2,3)14-23(4,5)16-7-9-20(18(10-16)26(30)31)32-13-21(29)25-24-12-15-6-8-17(27)11-19(15)28/h6-12,27-28H,13-14H2,1-5H3,(H,25,29).
What are the key properties of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 443.50 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 2305863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).