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

C21H25FN4 — CID 111794118

IUPAC1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C21H25FN4/c1-23-21(24-13-12-17-4-8-19(22)9-5-17)25-16-18-6-10-20(11-7-18)26-14-2-3-15-26/h2-11H,12-16H2,1H3,(H2,23,24,25)
InChIKeyNYLZLAYZVQDZIV-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.11
Rot. Bonds6

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

1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111794118) has the molecular formula C21H25FN4 and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111794118
Molecular FormulaC21H25FN4
Molecular Weight352.46 g/mol
Exact Mass352.21
IUPAC Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C21H25FN4/c1-23-21(24-13-12-17-4-8-19(22)9-5-17)25-16-18-6-10-20(11-7-18)26-14-2-3-15-26/h2-11H,12-16H2,1H3,(H2,23,24,25)
InChIKeyNYLZLAYZVQDZIV-UHFFFAOYSA-N
XLogP3.11
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluorophenyl)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-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111792781
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111230520
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111772170
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111795009
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111791302
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111230418
1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111231401
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230626
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111230357

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111794118) is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(F)cc1)NCc1ccc(N2CC=CC2)cc1.
What is the InChIKey of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is NYLZLAYZVQDZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4/c1-23-21(24-13-12-17-4-8-19(22)9-5-17)25-16-18-6-10-20(11-7-18)26-14-2-3-15-26/h2-11H,12-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 352.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111794118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).