3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C20H39IN6OS — CID 109455615

IUPAC3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C20H38N6OS.HI/c1-6-21-20(22-9-7-8-10-26-13-11-24(3)12-14-26)25(4)15-18-16-28-19(23-18)17(2)27-5;/h16-17H,6-15H2,1-5H3,(H,21,22);1H
InChIKeyLZCAUCDXJCYKAF-UHFFFAOYSA-N
MW538.54 g/mol
LogP2.89
Rot. Bonds10

About 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 109455615) has the molecular formula C20H39IN6OS and a molecular weight of 538.54 g/mol. Its IUPAC name is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID109455615
Molecular FormulaC20H39IN6OS
Molecular Weight538.54 g/mol
Exact Mass538.20
IUPAC Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C20H38N6OS.HI/c1-6-21-20(22-9-7-8-10-26-13-11-24(3)12-14-26)25(4)15-18-16-28-19(23-18)17(2)27-5;/h16-17H,6-15H2,1-5H3,(H,21,22);1H
InChIKeyLZCAUCDXJCYKAF-UHFFFAOYSA-N
XLogP2.89
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109456881
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456641
2-(3-ethoxypropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456876
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109454855
2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109455890
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 109455842
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109455613
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 109455233
2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456626
2-[2-[cyclopentyl(methyl)amino]ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457083
2-[2-(diethylamino)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457195

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 109455615) is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCN1CCN(C)CC1)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is LZCAUCDXJCYKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6OS.HI/c1-6-21-20(22-9-7-8-10-26-13-11-24(3)12-14-26)25(4)15-18-16-28-19(23-18)17(2)27-5;/h16-17H,6-15H2,1-5H3,(H,21,22);1H.
What are the key properties of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 538.54 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109455615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).