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

C20H32ClIN4O — CID 109463673

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1(CCOC)CCC1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C20H31ClN4O.HI/c1-22-19(23-15-20(8-4-9-20)10-12-26-2)24-17-7-11-25(14-17)18-6-3-5-16(21)13-18;/h3,5-6,13,17H,4,7-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyKOBIRUWMLQYFOC-UHFFFAOYSA-N
MW506.86 g/mol
LogP3.91
Rot. Bonds7

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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109463673) has the molecular formula C20H32ClIN4O and a molecular weight of 506.86 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109463673
Molecular FormulaC20H32ClIN4O
Molecular Weight506.86 g/mol
Exact Mass506.13
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1(CCOC)CCC1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C20H31ClN4O.HI/c1-22-19(23-15-20(8-4-9-20)10-12-26-2)24-17-7-11-25(14-17)18-6-3-5-16(21)13-18;/h3,5-6,13,17H,4,7-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyKOBIRUWMLQYFOC-UHFFFAOYSA-N
XLogP3.91
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109464106
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 109463134
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
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-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(cyclopropylmethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 109463853
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818
2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 109464073
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109463183

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide (CID 109463673) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1(CCOC)CCC1)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KOBIRUWMLQYFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O.HI/c1-22-19(23-15-20(8-4-9-20)10-12-26-2)24-17-7-11-25(14-17)18-6-3-5-16(21)13-18;/h3,5-6,13,17H,4,7-12,14-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.86 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109463673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).