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

C20H32IN5 — CID 111794925

IUPAC1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCc1ccc(N2CC=CC2)cc1.I
InChIInChI=1S/C20H31N5.HI/c1-3-24-14-6-7-19(24)16-23-20(21-2)22-15-17-8-10-18(11-9-17)25-12-4-5-13-25;/h4-5,8-11,19H,3,6-7,12-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyJCZBDXSTUSUFIC-UHFFFAOYSA-N
MW469.42 g/mol
LogP2.83
Rot. Bonds6

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

1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111794925) has the molecular formula C20H32IN5 and a molecular weight of 469.42 g/mol. Its IUPAC name is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111794925
Molecular FormulaC20H32IN5
Molecular Weight469.42 g/mol
Exact Mass469.17
IUPAC Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCc1ccc(N2CC=CC2)cc1.I
InChIInChI=1S/C20H31N5.HI/c1-3-24-14-6-7-19(24)16-23-20(21-2)22-15-17-8-10-18(11-9-17)25-12-4-5-13-25;/h4-5,8-11,19H,3,6-7,12-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyJCZBDXSTUSUFIC-UHFFFAOYSA-N
XLogP2.83
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 52.83
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244457
1-[(4-cyanophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262225
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111261579
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111260747
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111262544
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111260471
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111260451
1-[4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111262987
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111794925) is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCc1ccc(N2CC=CC2)cc1.I.
What is the InChIKey of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is JCZBDXSTUSUFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5.HI/c1-3-24-14-6-7-19(24)16-23-20(21-2)22-15-17-8-10-18(11-9-17)25-12-4-5-13-25;/h4-5,8-11,19H,3,6-7,12-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 469.42 g/mol, XLogP of 2.83, 6 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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111794925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).