2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide

C23H21N3O4 — CID 9359661

IUPAC2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)COc2ccccc2Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O4/c1-17-11-12-19(14-21(17)26(28)29)15-24-25-23(27)16-30-22-10-6-5-9-20(22)13-18-7-3-2-4-8-18/h2-12,14-15H,13,16H2,1H3,(H,25,27)/b24-15-
InChIKeyHBKOBOWTFBMFHT-IWIPYMOSSA-N
MW403.44 g/mol
LogP4.02
Rot. Bonds8

About 2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide

2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 9359661) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
PubChem CID9359661
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)COc2ccccc2Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O4/c1-17-11-12-19(14-21(17)26(28)29)15-24-25-23(27)16-30-22-10-6-5-9-20(22)13-18-7-3-2-4-8-18/h2-12,14-15H,13,16H2,1H3,(H,25,27)/b24-15-
InChIKeyHBKOBOWTFBMFHT-IWIPYMOSSA-N
XLogP4.02
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.02
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'}

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Related Compounds

2-(2-benzylphenoxy)-N-[(Z)-(3,4-difluorophenyl)methylideneamino]acetamide
CID 9359716
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 8519000
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 5339776
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 3961255
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 19165668
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 41270230
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
2-(2-benzylphenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 9359665
4-[(Z)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 9316823
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 41031515
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9317033

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide (CID 9359661) is 2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide is Cc1ccc(/C=N\NC(=O)COc2ccccc2Cc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is HBKOBOWTFBMFHT-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-17-11-12-19(14-21(17)26(28)29)15-24-25-23(27)16-30-22-10-6-5-9-20(22)13-18-7-3-2-4-8-18/h2-12,14-15H,13,16H2,1H3,(H,25,27)/b24-15-.
What are the key properties of 2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 403.44 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 9359661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).