3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline

C23H23N3O — CID 141132078

IUPAC3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline
SMILESCc1ccc(Oc2cc(-c3cccc(N)c3)c(N3CC=CC3)cc2C)cn1
InChIInChI=1S/C23H23N3O/c1-16-12-22(26-10-3-4-11-26)21(18-6-5-7-19(24)13-18)14-23(16)27-20-9-8-17(2)25-15-20/h3-9,12-15H,10-11,24H2,1-2H3
InChIKeyZURUNVBXHJISJY-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.12
Rot. Bonds4

About 3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline

3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline (PubChem CID 141132078) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline.

Molecular Properties

Compound Name3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline
PubChem CID141132078
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline
SMILESCc1ccc(Oc2cc(-c3cccc(N)c3)c(N3CC=CC3)cc2C)cn1
InChIInChI=1S/C23H23N3O/c1-16-12-22(26-10-3-4-11-26)21(18-6-5-7-19(24)13-18)14-23(16)27-20-9-8-17(2)25-15-20/h3-9,12-15H,10-11,24H2,1-2H3
InChIKeyZURUNVBXHJISJY-UHFFFAOYSA-N
XLogP5.12
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(2-methyl-4-pyrrolidin-1-ylphenoxy)pyridine
CID 168514926
5-amino-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile
CID 62074114
5-[4-(furan-2-yl)-2-methylphenoxy]-2-methylpyridine
CID 168527769
2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 158618752
5-chloro-2-[(6-methyl-3-pyridinyl)oxy]aniline
CID 62073920
3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]aniline
CID 55031499
N'-hydroxy-3-methyl-4-[(6-methyl-3-pyridinyl)oxy]benzenecarboximidamide
CID 55031079
4-(3-aminophenyl)-3-phenoxyaniline
CID 68785686
[2-fluoro-6-[(6-methyl-3-pyridinyl)oxy]phenyl]methanamine
CID 79517236
5-(5-amino-2-methylphenoxy)pyridine-2-carbonitrile
CID 113321409
4-N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazoline-4,6-diamine
CID 162431522
3-(6-methylpyridazin-3-yl)aniline
CID 69120674

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline?
The IUPAC name of 3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline (CID 141132078) is 3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline.
What is the SMILES notation for 3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline?
The canonical SMILES for 3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline is Cc1ccc(Oc2cc(-c3cccc(N)c3)c(N3CC=CC3)cc2C)cn1.
What is the InChIKey of 3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline?
The InChIKey is ZURUNVBXHJISJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-16-12-22(26-10-3-4-11-26)21(18-6-5-7-19(24)13-18)14-23(16)27-20-9-8-17(2)25-15-20/h3-9,12-15H,10-11,24H2,1-2H3.
What are the key properties of 3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline?
3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline has a molecular weight of 357.46 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dihydropyrrol-1-yl)-4-methyl-5-[(6-methyl-3-pyridinyl)oxy]phenyl]aniline is sourced from PubChem (CID 141132078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).