1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine

C21H26N4O — CID 111791302

IUPAC1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C21H26N4O/c1-22-21(23-13-16-26-20-7-3-2-4-8-20)24-17-18-9-11-19(12-10-18)25-14-5-6-15-25/h2-12H,13-17H2,1H3,(H2,22,23,24)
InChIKeyGURMGYSEPBBVFM-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.81
Rot. Bonds7

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

1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111791302) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
PubChem CID111791302
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C21H26N4O/c1-22-21(23-13-16-26-20-7-3-2-4-8-20)24-17-18-9-11-19(12-10-18)25-14-5-6-15-25/h2-12H,13-17H2,1H3,(H2,22,23,24)
InChIKeyGURMGYSEPBBVFM-UHFFFAOYSA-N
XLogP2.81
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.81
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': 'Aliphatic_long_chain', '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-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006358
1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004724
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111792781
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111797921
N-ethyl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111004534
1-(3-cyclohexyloxypropyl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111797659
1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111546323
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794118
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137
2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111004817
1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111896601

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine (CID 111791302) is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine is C/N=C(\NCCOc1ccccc1)NCc1ccc(N2CC=CC2)cc1.
What is the InChIKey of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is GURMGYSEPBBVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-22-21(23-13-16-26-20-7-3-2-4-8-20)24-17-18-9-11-19(12-10-18)25-14-5-6-15-25/h2-12H,13-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 350.47 g/mol, XLogP of 2.81, 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]-2-methyl-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111791302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).