N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C23H27N3O2 — CID 17245887

IUPACN-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCCOc1ccc(-n2c(C)cc(/C=N/NCc3ccccc3OC)c2C)cc1
InChIInChI=1S/C23H27N3O2/c1-5-28-22-12-10-21(11-13-22)26-17(2)14-20(18(26)3)16-25-24-15-19-8-6-7-9-23(19)27-4/h6-14,16,24H,5,15H2,1-4H3/b25-16+
InChIKeyCGXBSBVEBGYYBY-PCLIKHOPSA-N
MW377.49 g/mol
LogP4.63
Rot. Bonds8

About N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245887) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID17245887
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCCOc1ccc(-n2c(C)cc(/C=N/NCc3ccccc3OC)c2C)cc1
InChIInChI=1S/C23H27N3O2/c1-5-28-22-12-10-21(11-13-22)26-17(2)14-20(18(26)3)16-25-24-15-19-8-6-7-9-23(19)27-4/h6-14,16,24H,5,15H2,1-4H3/b25-16+
InChIKeyCGXBSBVEBGYYBY-PCLIKHOPSA-N
XLogP4.63
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245847
N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245870
N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245849
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002531
2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol
CID 126193394
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 94833446
N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377343
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147564
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
N'-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837316

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245887) is N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine is CCOc1ccc(-n2c(C)cc(/C=N/NCc3ccccc3OC)c2C)cc1.
What is the InChIKey of N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is CGXBSBVEBGYYBY-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-5-28-22-12-10-21(11-13-22)26-17(2)14-20(18(26)3)16-25-24-15-19-8-6-7-9-23(19)27-4/h6-14,16,24H,5,15H2,1-4H3/b25-16+.
What are the key properties of N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 377.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).