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

C24H35IN4O — CID 111282280

IUPAC1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(CCc2ccccc2)C1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C24H34N4O.HI/c1-25-24(27(2)19-22-11-7-8-12-23(22)29-3)26-17-21-14-16-28(18-21)15-13-20-9-5-4-6-10-20;/h4-12,21H,13-19H2,1-3H3,(H,25,26);1H
InChIKeyFHOVGUPTVHDGSD-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.88
Rot. Bonds8

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

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111282280) has the molecular formula C24H35IN4O and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111282280
Molecular FormulaC24H35IN4O
Molecular Weight522.48 g/mol
Exact Mass522.19
IUPAC Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(CCc2ccccc2)C1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C24H34N4O.HI/c1-25-24(27(2)19-22-11-7-8-12-23(22)29-3)26-17-21-14-16-28(18-21)15-13-20-9-5-4-6-10-20;/h4-12,21H,13-19H2,1-3H3,(H,25,26);1H
InChIKeyFHOVGUPTVHDGSD-UHFFFAOYSA-N
XLogP3.88
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.88
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-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111281720
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111217419
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111282654
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109455767
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111281061
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111296608
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282586
1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111275861
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111296791
3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282144
3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737430
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110940153

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111282280) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(CCc2ccccc2)C1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is FHOVGUPTVHDGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O.HI/c1-25-24(27(2)19-22-11-7-8-12-23(22)29-3)26-17-21-14-16-28(18-21)15-13-20-9-5-4-6-10-20;/h4-12,21H,13-19H2,1-3H3,(H,25,26);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 3.88, 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-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111282280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).