2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide

C25H33N3O4 — CID 2835672

IUPAC2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide
SMILESCCC(=NNC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C25H33N3O4/c1-7-20(18-11-9-8-10-12-18)26-27-23(29)16-32-22-14-13-19(15-21(22)28(30)31)25(5,6)17-24(2,3)4/h8-15H,7,16-17H2,1-6H3,(H,27,29)
InChIKeyHQHDDECLFDKPFE-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.62
Rot. Bonds9

About 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide

2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide (PubChem CID 2835672) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide.

Molecular Properties

Compound Name2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide
PubChem CID2835672
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide
SMILESCCC(=NNC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C25H33N3O4/c1-7-20(18-11-9-8-10-12-18)26-27-23(29)16-32-22-14-13-19(15-21(22)28(30)31)25(5,6)17-24(2,3)4/h8-15H,7,16-17H2,1-6H3,(H,27,29)
InChIKeyHQHDDECLFDKPFE-UHFFFAOYSA-N
XLogP5.62
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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'-[(Z)-1-phenylprop-1-enyl]acetohydrazide
CID 2318470
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-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 135472672
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-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6899835
N-[(E)-1-(4-phenylphenyl)propylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6385300
N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2318407
2-(4-methyl-2-nitrophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 758143
N-[(Z)-1-(6-methoxynaphthalen-2-yl)propylideneamino]-2-(2-nitrophenoxy)acetamide
CID 9466889

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide?
The IUPAC name of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide (CID 2835672) is 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide.
What is the SMILES notation for 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide?
The canonical SMILES for 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide is CCC(=NNC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide?
The InChIKey is HQHDDECLFDKPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-7-20(18-11-9-8-10-12-18)26-27-23(29)16-32-22-14-13-19(15-21(22)28(30)31)25(5,6)17-24(2,3)4/h8-15H,7,16-17H2,1-6H3,(H,27,29).
What are the key properties of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide?
2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide has a molecular weight of 439.56 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide is sourced from PubChem (CID 2835672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).