2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C22H21N3O5 — CID 6868049

IUPAC2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc1C
InChIInChI=1S/C22H21N3O5/c1-14-4-6-18(11-15(14)2)29-13-22(26)24-23-12-19-7-9-21(30-19)20-8-5-17(25(27)28)10-16(20)3/h4-12H,13H2,1-3H3,(H,24,26)/b23-12+
InChIKeyCHNMFDURQMOCKI-FSJBWODESA-N
MW407.43 g/mol
LogP4.31
Rot. Bonds7

About 2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 6868049) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID6868049
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc1C
InChIInChI=1S/C22H21N3O5/c1-14-4-6-18(11-15(14)2)29-13-22(26)24-23-12-19-7-9-21(30-19)20-8-5-17(25(27)28)10-16(20)3/h4-12H,13H2,1-3H3,(H,24,26)/b23-12+
InChIKeyCHNMFDURQMOCKI-FSJBWODESA-N
XLogP4.31
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.31
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

2-(3,5-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 25247309
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 50929903
(2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide
CID 126157070
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 17018827
2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 95180869
2-(2,6-dimethyl-4-nitrophenoxy)-N-[(5-methylfuran-2-yl)methylideneamino]acetamide
CID 834047
2-naphthalen-2-yloxy-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1237523
2-(4-tert-butylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6898636
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 5342564
2-(4-chlorophenoxy)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 7035809
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 6868049) is 2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is Cc1ccc(OCC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is CHNMFDURQMOCKI-FSJBWODESA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-4-6-18(11-15(14)2)29-13-22(26)24-23-12-19-7-9-21(30-19)20-8-5-17(25(27)28)10-16(20)3/h4-12H,13H2,1-3H3,(H,24,26)/b23-12+.
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 407.43 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 6868049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).