1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine

C22H23N3O3 — CID 126193815

IUPAC1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine
SMILESCCOc1ccc(-n2c(C)cc(/C=N/c3ccc(C)cc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C22H23N3O3/c1-5-28-20-9-7-19(8-10-20)24-16(3)13-18(17(24)4)14-23-21-11-6-15(2)12-22(21)25(26)27/h6-14H,5H2,1-4H3/b23-14+
InChIKeyRYOSJMHYXZBGIJ-OEAKJJBVSA-N
MW377.44 g/mol
LogP5.46
Rot. Bonds6

About 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine

1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine (PubChem CID 126193815) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine
PubChem CID126193815
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine
SMILESCCOc1ccc(-n2c(C)cc(/C=N/c3ccc(C)cc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C22H23N3O3/c1-5-28-20-9-7-19(8-10-20)24-16(3)13-18(17(24)4)14-23-21-11-6-15(2)12-22(21)25(26)27/h6-14H,5H2,1-4H3/b23-14+
InChIKeyRYOSJMHYXZBGIJ-OEAKJJBVSA-N
XLogP5.46
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 126192901
2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol
CID 126193394
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 6301279
3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid
CID 126192654
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(6-methoxy-3-pyridinyl)methanimine
CID 126193368
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-pyridin-3-ylmethanimine
CID 126194521
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 126192881
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]methanimine
CID 2321774
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658995

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine?
The IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine (CID 126193815) is 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine is CCOc1ccc(-n2c(C)cc(/C=N/c3ccc(C)cc3[N+](=O)[O-])c2C)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine?
The InChIKey is RYOSJMHYXZBGIJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-5-28-20-9-7-19(8-10-20)24-16(3)13-18(17(24)4)14-23-21-11-6-15(2)12-22(21)25(26)27/h6-14H,5H2,1-4H3/b23-14+.
What are the key properties of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine?
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine has a molecular weight of 377.44 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine is sourced from PubChem (CID 126193815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).