2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C23H35IN4S — CID 111673965

IUPAC2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cc1cccs1)NCC1CCN(CCc2ccccc2)C1.I
InChIInChI=1S/C23H34N4S.HI/c1-19(15-22-9-6-14-28-22)16-25-23(24-2)26-17-21-11-13-27(18-21)12-10-20-7-4-3-5-8-20;/h3-9,14,19,21H,10-13,15-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyLINDXDZPXFBVEA-UHFFFAOYSA-N
MW526.53 g/mol
LogP4.27
Rot. Bonds9

About 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111673965) has the molecular formula C23H35IN4S and a molecular weight of 526.53 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111673965
Molecular FormulaC23H35IN4S
Molecular Weight526.53 g/mol
Exact Mass526.16
IUPAC Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cc1cccs1)NCC1CCN(CCc2ccccc2)C1.I
InChIInChI=1S/C23H34N4S.HI/c1-19(15-22-9-6-14-28-22)16-25-23(24-2)26-17-21-11-13-27(18-21)12-10-20-7-4-3-5-8-20;/h3-9,14,19,21H,10-13,15-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyLINDXDZPXFBVEA-UHFFFAOYSA-N
XLogP4.27
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 54.27
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

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673743
2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111900857
1-tert-butyl-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110965109
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110940153
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111523428
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111938503
2-methyl-1-pentyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111130530
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110940154
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673923
2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014136

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111673965) is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCC(C)Cc1cccs1)NCC1CCN(CCc2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is LINDXDZPXFBVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4S.HI/c1-19(15-22-9-6-14-28-22)16-25-23(24-2)26-17-21-11-13-27(18-21)12-10-20-7-4-3-5-8-20;/h3-9,14,19,21H,10-13,15-18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 526.53 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111673965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).