2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C17H27IN4S — CID 111775351

IUPAC2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCCSC.I
InChIInChI=1S/C17H26N4S.HI/c1-3-18-17(19-9-12-22-2)20-14-15-7-6-8-16(13-15)21-10-4-5-11-21;/h4-8,13H,3,9-12,14H2,1-2H3,(H2,18,19,20);1H
InChIKeyWCFUCHKROKECRS-UHFFFAOYSA-N
MW446.40 g/mol
LogP3.10
Rot. Bonds7

About 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111775351) has the molecular formula C17H27IN4S and a molecular weight of 446.40 g/mol. Its IUPAC name is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111775351
Molecular FormulaC17H27IN4S
Molecular Weight446.40 g/mol
Exact Mass446.10
IUPAC Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCCSC.I
InChIInChI=1S/C17H26N4S.HI/c1-3-18-17(19-9-12-22-2)20-14-15-7-6-8-16(13-15)21-10-4-5-11-21;/h4-8,13H,3,9-12,14H2,1-2H3,(H2,18,19,20);1H
InChIKeyWCFUCHKROKECRS-UHFFFAOYSA-N
XLogP3.10
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-pentylguanidine
CID 111772088
1-benzyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111770589
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111774029
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111773769
1-cyclopentyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine
CID 111771218
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111774144
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111773275
1-ethyl-3-(2-methylsulfanylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111346159
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1,3-diethylguanidine
CID 111456453
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344686
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345168
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111775525

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111775351) is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCCSC.I.
What is the InChIKey of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is WCFUCHKROKECRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S.HI/c1-3-18-17(19-9-12-22-2)20-14-15-7-6-8-16(13-15)21-10-4-5-11-21;/h4-8,13H,3,9-12,14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 446.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111775351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).