1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C20H37IN6S — CID 111609451

IUPAC1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCC(C)(C)SC.I
InChIInChI=1S/C20H36N6S.HI/c1-6-21-19(24-16-20(3,4)27-5)23-15-17-8-9-22-18(14-17)26-12-10-25(7-2)11-13-26;/h8-9,14H,6-7,10-13,15-16H2,1-5H3,(H2,21,23,24);1H
InChIKeyHAJIYTMVIPPDRM-UHFFFAOYSA-N
MW520.53 g/mol
LogP3.04
Rot. Bonds8

About 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111609451) has the molecular formula C20H37IN6S and a molecular weight of 520.53 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111609451
Molecular FormulaC20H37IN6S
Molecular Weight520.53 g/mol
Exact Mass520.18
IUPAC Name1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCC(C)(C)SC.I
InChIInChI=1S/C20H36N6S.HI/c1-6-21-19(24-16-20(3,4)27-5)23-15-17-8-9-22-18(14-17)26-12-10-25(7-2)11-13-26;/h8-9,14H,6-7,10-13,15-16H2,1-5H3,(H2,21,23,24);1H
InChIKeyHAJIYTMVIPPDRM-UHFFFAOYSA-N
XLogP3.04
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.04
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-(2-methyl-2-methylsulfanylpropyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111611872
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111715936
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848945
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980659
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111662149
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine
CID 111161809
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857149
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372931
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111189806
1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900037
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111607005
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677646

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111609451) is 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCC(C)(C)SC.I.
What is the InChIKey of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is HAJIYTMVIPPDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6S.HI/c1-6-21-19(24-16-20(3,4)27-5)23-15-17-8-9-22-18(14-17)26-12-10-25(7-2)11-13-26;/h8-9,14H,6-7,10-13,15-16H2,1-5H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 520.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111609451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).