1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C19H29IN6S — CID 111939246

IUPAC1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(N2CCN(C)CC2)nc1.I
InChIInChI=1S/C19H28N6S.HI/c1-3-20-19(23-14-17-6-11-26-15-17)22-13-16-4-5-18(21-12-16)25-9-7-24(2)8-10-25;/h4-6,11-12,15H,3,7-10,13-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyRMNYGIUKNYJUTN-UHFFFAOYSA-N
MW500.45 g/mol
LogP2.77
Rot. Bonds6

About 1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939246) has the molecular formula C19H29IN6S and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939246
Molecular FormulaC19H29IN6S
Molecular Weight500.45 g/mol
Exact Mass500.12
IUPAC Name1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(N2CCN(C)CC2)nc1.I
InChIInChI=1S/C19H28N6S.HI/c1-3-20-19(23-14-17-6-11-26-15-17)22-13-16-4-5-18(21-12-16)25-9-7-24(2)8-10-25;/h4-6,11-12,15H,3,7-10,13-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyRMNYGIUKNYJUTN-UHFFFAOYSA-N
XLogP2.77
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420294
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704070
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898044
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849897
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111201850
1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939258
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707065
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267880
1-ethyl-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939306
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111223638

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939246) is 1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1ccc(N2CCN(C)CC2)nc1.I.
What is the InChIKey of 1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is RMNYGIUKNYJUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6S.HI/c1-3-20-19(23-14-17-6-11-26-15-17)22-13-16-4-5-18(21-12-16)25-9-7-24(2)8-10-25;/h4-6,11-12,15H,3,7-10,13-14H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).