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

C18H26IN5S — CID 111939258

IUPAC1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccnc(N2CCCC2)c1.I
InChIInChI=1S/C18H25N5S.HI/c1-2-19-18(22-13-16-6-10-24-14-16)21-12-15-5-7-20-17(11-15)23-8-3-4-9-23;/h5-7,10-11,14H,2-4,8-9,12-13H2,1H3,(H2,19,21,22);1H
InChIKeyYUICQZZPHPPEIW-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.62
Rot. Bonds6

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

1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939258) has the molecular formula C18H26IN5S and a molecular weight of 471.41 g/mol. Its IUPAC name is 1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939258
Molecular FormulaC18H26IN5S
Molecular Weight471.41 g/mol
Exact Mass471.10
IUPAC Name1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccnc(N2CCCC2)c1.I
InChIInChI=1S/C18H25N5S.HI/c1-2-19-18(22-13-16-6-10-24-14-16)21-12-15-5-7-20-17(11-15)23-8-3-4-9-23;/h5-7,10-11,14H,2-4,8-9,12-13H2,1H3,(H2,19,21,22);1H
InChIKeyYUICQZZPHPPEIW-UHFFFAOYSA-N
XLogP3.62
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.62
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-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940333
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111899679
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111176791
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939867
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111940329
1-ethyl-3-(2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111178011
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111181331
1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939246
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111940619
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 111998711
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111173915

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939258) is 1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1ccnc(N2CCCC2)c1.I.
What is the InChIKey of 1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is YUICQZZPHPPEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S.HI/c1-2-19-18(22-13-16-6-10-24-14-16)21-12-15-5-7-20-17(11-15)23-8-3-4-9-23;/h5-7,10-11,14H,2-4,8-9,12-13H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 471.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).