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

C19H29IN6S — CID 111259372

IUPAC1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N/C)NCc3cccs3)cn2)CC1.I
InChIInChI=1S/C19H28N6S.HI/c1-3-24-8-10-25(11-9-24)18-7-6-16(13-21-18)14-22-19(20-2)23-15-17-5-4-12-26-17;/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H2,20,22,23);1H
InChIKeyPUFVRZQIJUYJDT-UHFFFAOYSA-N
MW500.45 g/mol
LogP2.77
Rot. Bonds6

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

1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111259372) has the molecular formula C19H29IN6S and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111259372
Molecular FormulaC19H29IN6S
Molecular Weight500.45 g/mol
Exact Mass500.12
IUPAC Name1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N/C)NCc3cccs3)cn2)CC1.I
InChIInChI=1S/C19H28N6S.HI/c1-3-24-8-10-25(11-9-24)18-7-6-16(13-21-18)14-22-19(20-2)23-15-17-5-4-12-26-17;/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H2,20,22,23);1H
InChIKeyPUFVRZQIJUYJDT-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

2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257685
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232712
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000568
1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111649649
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321045
1-benzyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110954761
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349615
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350361
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111718783
1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111576404
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258993
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111640487

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111259372) is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN1CCN(c2ccc(CN/C(=N/C)NCc3cccs3)cn2)CC1.I.
What is the InChIKey of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PUFVRZQIJUYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6S.HI/c1-3-24-8-10-25(11-9-24)18-7-6-16(13-21-18)14-22-19(20-2)23-15-17-5-4-12-26-17;/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-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-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111259372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).