2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide

C21H20N4O4 — CID 3974279

IUPAC2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)NN=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C21H20N4O4/c1-15-5-10-20(12-16(15)2)29-14-21(26)23-22-13-19-4-3-11-24(19)17-6-8-18(9-7-17)25(27)28/h3-13H,14H2,1-2H3,(H,23,26)
InChIKeyWKURCBMBACJUCR-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.53
Rot. Bonds7

About 2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide

2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide (PubChem CID 3974279) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
PubChem CID3974279
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)NN=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C21H20N4O4/c1-15-5-10-20(12-16(15)2)29-14-21(26)23-22-13-19-4-3-11-24(19)17-6-8-18(9-7-17)25(27)28/h3-13H,14H2,1-2H3,(H,23,26)
InChIKeyWKURCBMBACJUCR-UHFFFAOYSA-N
XLogP3.53
TPSA98.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6868155
2-(2-nitrophenyl)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 4244555
2-(3,4-dimethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 4930992
2-(3,4-dimethylphenoxy)-N'-(4-nitrophenyl)acetohydrazide
CID 4682607
4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7317234
2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6868049
N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 126015338
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 6895231
2-naphthalen-2-yloxy-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 774635
2-(3,4-dimethylphenoxy)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 71950693
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide (CID 3974279) is 2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide is Cc1ccc(OCC(=O)NN=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide?
The InChIKey is WKURCBMBACJUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-15-5-10-20(12-16(15)2)29-14-21(26)23-22-13-19-4-3-11-24(19)17-6-8-18(9-7-17)25(27)28/h3-13H,14H2,1-2H3,(H,23,26).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide?
2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide has a molecular weight of 392.42 g/mol, XLogP of 3.53, 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-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 3974279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).