2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide

C21H16N2O3 — CID 6910967

IUPAC2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide
SMILESCc1cccc(OCC(=O)N/N=C2\C(=O)c3cccc4cccc2c34)c1
InChIInChI=1S/C21H16N2O3/c1-13-5-2-8-15(11-13)26-12-18(24)22-23-20-16-9-3-6-14-7-4-10-17(19(14)16)21(20)25/h2-11H,12H2,1H3,(H,22,24)/b23-20-
InChIKeyJVRGKNZFZRABGS-ATJXCDBQSA-N
MW344.37 g/mol
LogP3.24
Rot. Bonds4

About 2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide

2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide (PubChem CID 6910967) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide
PubChem CID6910967
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide
SMILESCc1cccc(OCC(=O)N/N=C2\C(=O)c3cccc4cccc2c34)c1
InChIInChI=1S/C21H16N2O3/c1-13-5-2-8-15(11-13)26-12-18(24)22-23-20-16-9-3-6-14-7-4-10-17(19(14)16)21(20)25/h2-11H,12H2,1H3,(H,22,24)/b23-20-
InChIKeyJVRGKNZFZRABGS-ATJXCDBQSA-N
XLogP3.24
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenoxy)-N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide
CID 6219304
2-(4-methoxyphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide
CID 6156122
N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-2-(3-methylphenoxy)acetamide
CID 968541
N-[(E)-(8-methyl-2,3-dihydrochromen-4-ylidene)amino]-2-(3-methylphenoxy)acetamide
CID 90481723
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
2-(3-methylphenoxy)-N-[1-(4-methylphenyl)ethylideneamino]acetamide
CID 968545
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methylphenoxy)acetamide
CID 969299
2-(3-methylphenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 968480
N-[(4-tert-butylcyclohexylidene)amino]-2-(3-methylphenoxy)acetamide
CID 4547422
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(3-methylphenoxy)acetamide
CID 6938758

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide (CID 6910967) is 2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide is Cc1cccc(OCC(=O)N/N=C2\C(=O)c3cccc4cccc2c34)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide?
The InChIKey is JVRGKNZFZRABGS-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-13-5-2-8-15(11-13)26-12-18(24)22-23-20-16-9-3-6-14-7-4-10-17(19(14)16)21(20)25/h2-11H,12H2,1H3,(H,22,24)/b23-20-.
What are the key properties of 2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide?
2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide has a molecular weight of 344.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]acetamide is sourced from PubChem (CID 6910967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).