2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H27IN4S — CID 111924110

IUPAC2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C19H26N4S.HI/c1-15-5-7-17(8-6-15)23-12-10-16(14-23)22-19(20-2)21-11-9-18-4-3-13-24-18;/h3-8,13,16H,9-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyOBAVTMVWHNVPNF-UHFFFAOYSA-N
MW470.42 g/mol
LogP3.66
Rot. Bonds5

About 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111924110) has the molecular formula C19H27IN4S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111924110
Molecular FormulaC19H27IN4S
Molecular Weight470.42 g/mol
Exact Mass470.10
IUPAC Name2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C19H26N4S.HI/c1-15-5-7-17(8-6-15)23-12-10-16(14-23)22-19(20-2)21-11-9-18-4-3-13-24-18;/h3-8,13,16H,9-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyOBAVTMVWHNVPNF-UHFFFAOYSA-N
XLogP3.66
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111910283
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111923356
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111923880
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111923639
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111924379
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923842
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351087
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111923828
1-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111909833
3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide
CID 111924083

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111924110) is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is OBAVTMVWHNVPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S.HI/c1-15-5-7-17(8-6-15)23-12-10-16(14-23)22-19(20-2)21-11-9-18-4-3-13-24-18;/h3-8,13,16H,9-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 470.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111924110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).