1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine

C22H28N4O — CID 111792781

IUPAC1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C22H28N4O/c1-23-22(24-14-13-18-7-11-21(27-2)12-8-18)25-17-19-5-9-20(10-6-19)26-15-3-4-16-26/h3-12H,13-17H2,1-2H3,(H2,23,24,25)
InChIKeyWNDTWMMJOYUDDJ-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.98
Rot. Bonds7

About 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine

1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111792781) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111792781
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C22H28N4O/c1-23-22(24-14-13-18-7-11-21(27-2)12-8-18)25-17-19-5-9-20(10-6-19)26-15-3-4-16-26/h3-12H,13-17H2,1-2H3,(H2,23,24,25)
InChIKeyWNDTWMMJOYUDDJ-UHFFFAOYSA-N
XLogP2.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111169293
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794118
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111169867
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111791302
1-[(4-cyanophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171391
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111772170
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine (CID 111792781) is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(N2CC=CC2)cc1.
What is the InChIKey of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is WNDTWMMJOYUDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-23-22(24-14-13-18-7-11-21(27-2)12-8-18)25-17-19-5-9-20(10-6-19)26-15-3-4-16-26/h3-12H,13-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 364.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111792781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).