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

C19H27IN4S — CID 111351087

IUPAC2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C19H26N4S.HI/c1-20-19(21-11-9-18-8-5-13-24-18)22-14-16-10-12-23(15-16)17-6-3-2-4-7-17;/h2-8,13,16H,9-12,14-15H2,1H3,(H2,20,21,22);1H
InChIKeyXZQHRNZUZFUWLV-UHFFFAOYSA-N
MW470.42 g/mol
LogP3.60
Rot. Bonds6

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

2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111351087) has the molecular formula C19H27IN4S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111351087
Molecular FormulaC19H27IN4S
Molecular Weight470.42 g/mol
Exact Mass470.10
IUPAC Name2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C19H26N4S.HI/c1-20-19(21-11-9-18-8-5-13-24-18)22-14-16-10-12-23(15-16)17-6-3-2-4-7-17;/h2-8,13,16H,9-12,14-15H2,1H3,(H2,20,21,22);1H
InChIKeyXZQHRNZUZFUWLV-UHFFFAOYSA-N
XLogP3.60
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.60
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-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111134168
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111910283
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
2-methyl-1-(3-methylbutyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110978614
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-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111284215
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258129
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111934065
1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110954016
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111924110
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830991
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111351087) is 2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is XZQHRNZUZFUWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S.HI/c1-20-19(21-11-9-18-8-5-13-24-18)22-14-16-10-12-23(15-16)17-6-3-2-4-7-17;/h2-8,13,16H,9-12,14-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 470.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111351087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).