1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

C23H28ClIN6 — CID 109462831

IUPAC1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nccn1Cc1ccccc1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C23H27ClN6.HI/c1-25-23(28-20-10-12-29(17-20)21-9-5-8-19(24)14-21)27-15-22-26-11-13-30(22)16-18-6-3-2-4-7-18;/h2-9,11,13-14,20H,10,12,15-17H2,1H3,(H2,25,27,28);1H
InChIKeyWJNYAKJELAWHJX-UHFFFAOYSA-N
MW550.88 g/mol
LogP4.15
Rot. Bonds6

About 1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (PubChem CID 109462831) has the molecular formula C23H28ClIN6 and a molecular weight of 550.88 g/mol. Its IUPAC name is 1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
PubChem CID109462831
Molecular FormulaC23H28ClIN6
Molecular Weight550.88 g/mol
Exact Mass550.11
IUPAC Name1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nccn1Cc1ccccc1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C23H27ClN6.HI/c1-25-23(28-20-10-12-29(17-20)21-9-5-8-19(24)14-21)27-15-22-26-11-13-30(22)16-18-6-3-2-4-7-18;/h2-9,11,13-14,20H,10,12,15-17H2,1H3,(H2,25,27,28);1H
InChIKeyWJNYAKJELAWHJX-UHFFFAOYSA-N
XLogP4.15
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.88
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109463710
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109462859
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 109462860
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109464089
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 109462592
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109462639
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 109463318
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109463283
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (CID 109462831) is 1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1nccn1Cc1ccccc1)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
The InChIKey is WJNYAKJELAWHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6.HI/c1-25-23(28-20-10-12-29(17-20)21-9-5-8-19(24)14-21)27-15-22-26-11-13-30(22)16-18-6-3-2-4-7-18;/h2-9,11,13-14,20H,10,12,15-17H2,1H3,(H2,25,27,28);1H.
What are the key properties of 1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide has a molecular weight of 550.88 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109462831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).