2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide

C20H17N3O4 — CID 1245758

IUPAC2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
SMILESCc1ccc(OCC(=O)NN=Cc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O4/c1-14-9-10-19(18(11-14)23(25)26)27-13-20(24)22-21-12-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3,(H,22,24)
InChIKeyXNKHJDULZZFIJK-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.59
Rot. Bonds6

About 2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide

2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide (PubChem CID 1245758) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
PubChem CID1245758
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
SMILESCc1ccc(OCC(=O)NN=Cc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O4/c1-14-9-10-19(18(11-14)23(25)26)27-13-20(24)22-21-12-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3,(H,22,24)
InChIKeyXNKHJDULZZFIJK-UHFFFAOYSA-N
XLogP3.59
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.59
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

N-[(Z)-naphthalen-1-ylmethylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332460
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590004
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7027645
N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136882181
N-[(E)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590024
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136689283
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 41031515
2-(2,3-dimethylphenoxy)-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 5426214
2-(4-methyl-2-nitrophenoxy)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 41300970
[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 41031518
2-(4-methyl-2-nitrophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 758143
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide?
The IUPAC name of 2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide (CID 1245758) is 2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide?
The canonical SMILES for 2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide is Cc1ccc(OCC(=O)NN=Cc2cccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide?
The InChIKey is XNKHJDULZZFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-14-9-10-19(18(11-14)23(25)26)27-13-20(24)22-21-12-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3,(H,22,24).
What are the key properties of 2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide?
2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide has a molecular weight of 363.37 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide is sourced from PubChem (CID 1245758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).