1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C20H33IN4O2 — CID 111282158

IUPAC1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N\C)N(C)Cc1ccccc1OC)N1CCCC1=O.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-17(24-14-8-11-19(24)25)12-13-22-20(21-2)23(3)15-16-9-6-7-10-18(16)26-4;/h6-7,9-10,17H,5,8,11-15H2,1-4H3,(H,21,22);1H
InChIKeyNJQZDFHYTBZFKW-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.11
Rot. Bonds8

About 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111282158) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID111282158
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N\C)N(C)Cc1ccccc1OC)N1CCCC1=O.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-17(24-14-8-11-19(24)25)12-13-22-20(21-2)23(3)15-16-9-6-7-10-18(16)26-4;/h6-7,9-10,17H,5,8,11-15H2,1-4H3,(H,21,22);1H
InChIKeyNJQZDFHYTBZFKW-UHFFFAOYSA-N
XLogP3.11
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111338992
1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-1-(2-phenoxyethyl)guanidine
CID 111273985
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111275289
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111306314
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111281061
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111282654
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109383157
tert-butyl N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111281706

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111282158) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCC(CCN/C(=N\C)N(C)Cc1ccccc1OC)N1CCCC1=O.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is NJQZDFHYTBZFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-5-17(24-14-8-11-19(24)25)12-13-22-20(21-2)23(3)15-16-9-6-7-10-18(16)26-4;/h6-7,9-10,17H,5,8,11-15H2,1-4H3,(H,21,22);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111282158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).