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

C21H32IN5S — CID 111910128

IUPAC2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N(C)C)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H31N5S.HI/c1-4-22-21(23-15-19(25(2)3)20-11-8-14-27-20)24-17-12-13-26(16-17)18-9-6-5-7-10-18;/h5-11,14,17,19H,4,12-13,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyMEWQVTOXIORAON-UHFFFAOYSA-N
MW513.49 g/mol
LogP3.80
Rot. Bonds7

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

2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910128) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111910128
Molecular FormulaC21H32IN5S
Molecular Weight513.49 g/mol
Exact Mass513.14
IUPAC Name2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N(C)C)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H31N5S.HI/c1-4-22-21(23-15-19(25(2)3)20-11-8-14-27-20)24-17-12-13-26(16-17)18-9-6-5-7-10-18;/h5-11,14,17,19H,4,12-13,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyMEWQVTOXIORAON-UHFFFAOYSA-N
XLogP3.80
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111909833
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909800
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908818
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111923880
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910347
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111924379
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909819
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910714
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111992195

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910128) is 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N(C)C)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is MEWQVTOXIORAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-4-22-21(23-15-19(25(2)3)20-11-8-14-27-20)24-17-12-13-26(16-17)18-9-6-5-7-10-18;/h5-11,14,17,19H,4,12-13,15-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).