N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C22H29N3O5 — CID 6899835

IUPACN-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C22H29N3O5/c1-15-7-9-17(30-15)12-23-24-20(26)13-29-19-10-8-16(11-18(19)25(27)28)22(5,6)14-21(2,3)4/h7-12H,13-14H2,1-6H3,(H,24,26)/b23-12+
InChIKeyPXFZVOGXMXEBCK-FSJBWODESA-N
MW415.49 g/mol
LogP4.74
Rot. Bonds8

About N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 6899835) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
PubChem CID6899835
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC NameN-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C22H29N3O5/c1-15-7-9-17(30-15)12-23-24-20(26)13-29-19-10-8-16(11-18(19)25(27)28)22(5,6)14-21(2,3)4/h7-12H,13-14H2,1-6H3,(H,24,26)/b23-12+
InChIKeyPXFZVOGXMXEBCK-FSJBWODESA-N
XLogP4.74
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2318407
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2305863
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 135588590
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
5-[(E)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 6886171
sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 171151871
2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-(1-phenylpropylideneamino)acetamide
CID 2835672
2-(2,6-dimethyl-4-nitrophenoxy)-N-[(5-methylfuran-2-yl)methylideneamino]acetamide
CID 834047
2-(4-methyl-2-nitrophenoxy)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 41300970
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 135479489
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 135472672

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 6899835) is N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is Cc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The InChIKey is PXFZVOGXMXEBCK-FSJBWODESA-N. The full InChI is InChI=1S/C22H29N3O5/c1-15-7-9-17(30-15)12-23-24-20(26)13-29-19-10-8-16(11-18(19)25(27)28)22(5,6)14-21(2,3)4/h7-12H,13-14H2,1-6H3,(H,24,26)/b23-12+.
What are the key properties of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 415.49 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 6899835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).