2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C21H29IN4 — CID 111134168

IUPAC2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H28N4.HI/c1-22-21(23-14-12-18-8-4-2-5-9-18)24-16-19-13-15-25(17-19)20-10-6-3-7-11-20;/h2-11,19H,12-17H2,1H3,(H2,22,23,24);1H
InChIKeyUUMFZBURCVFZIB-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.54
Rot. Bonds6

About 2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111134168) has the molecular formula C21H29IN4 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111134168
Molecular FormulaC21H29IN4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H28N4.HI/c1-22-21(23-14-12-18-8-4-2-5-9-18)24-16-19-13-15-25(17-19)20-10-6-3-7-11-20;/h2-11,19H,12-17H2,1H3,(H2,22,23,24);1H
InChIKeyUUMFZBURCVFZIB-UHFFFAOYSA-N
XLogP3.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110954016
2-methyl-1-(3-methylbutyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110978614
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351087
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111246064
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111934064
2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244485
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111169678
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111948548
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111934065
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-propan-2-ylguanidine
CID 111123983
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111948549
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111410763

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111134168) is 2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1)NCC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UUMFZBURCVFZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4.HI/c1-22-21(23-14-12-18-8-4-2-5-9-18)24-16-19-13-15-25(17-19)20-10-6-3-7-11-20;/h2-11,19H,12-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111134168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).