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

C19H27IN4S — CID 111923880

IUPAC1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C19H26N4S.HI/c1-3-20-19(21-13-18-5-4-12-24-18)22-16-10-11-23(14-16)17-8-6-15(2)7-9-17;/h4-9,12,16H,3,10-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyLCIYGWVSZDKLER-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.01
Rot. Bonds5

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

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111923880) has the molecular formula C19H27IN4S and a molecular weight of 470.42 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111923880
Molecular FormulaC19H27IN4S
Molecular Weight470.42 g/mol
Exact Mass470.10
IUPAC Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C19H26N4S.HI/c1-3-20-19(21-13-18-5-4-12-24-18)22-16-10-11-23(14-16)17-8-6-15(2)7-9-17;/h4-9,12,16H,3,10-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyLCIYGWVSZDKLER-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
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

1-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111909833
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111924110
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111924465
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111924060
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111923940
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910347
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111924053

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111923880) is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LCIYGWVSZDKLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S.HI/c1-3-20-19(21-13-18-5-4-12-24-18)22-16-10-11-23(14-16)17-8-6-15(2)7-9-17;/h4-9,12,16H,3,10-11,13-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 470.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111923880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).