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

C20H23FN4 — CID 111795009

IUPAC1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(N2CC=CC2)cc1)NCc1ccccc1F
InChIInChI=1S/C20H23FN4/c1-22-20(24-15-17-6-2-3-7-19(17)21)23-14-16-8-10-18(11-9-16)25-12-4-5-13-25/h2-11H,12-15H2,1H3,(H2,22,23,24)
InChIKeyNALYXOQWBGSBPW-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.07
Rot. Bonds5

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

1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111795009) has the molecular formula C20H23FN4 and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111795009
Molecular FormulaC20H23FN4
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(N2CC=CC2)cc1)NCc1ccccc1F
InChIInChI=1S/C20H23FN4/c1-22-20(24-15-17-6-2-3-7-19(17)21)23-14-16-8-10-18(11-9-16)25-12-4-5-13-25/h2-11H,12-15H2,1H3,(H2,22,23,24)
InChIKeyNALYXOQWBGSBPW-UHFFFAOYSA-N
XLogP3.07
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.07
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'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181261
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794118
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111265584
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111264771
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111266523
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111264477
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111266589
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111770604
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111775680
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111791302
1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111173878

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 111795009) is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(N2CC=CC2)cc1)NCc1ccccc1F.
What is the InChIKey of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is NALYXOQWBGSBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4/c1-22-20(24-15-17-6-2-3-7-19(17)21)23-14-16-8-10-18(11-9-16)25-12-4-5-13-25/h2-11H,12-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 338.43 g/mol, XLogP of 3.07, 5 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-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111795009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).