3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide

C17H31IN4O2S — CID 109456891

IUPAC3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-5-18-16(19-12-17(22)8-6-7-9-17)21(3)10-14-11-24-15(20-14)13(2)23-4;/h11,13,22H,5-10,12H2,1-4H3,(H,18,19);1H
InChIKeyALWDZVGTTDYRTE-UHFFFAOYSA-N
MW482.43 g/mol
LogP3.17
Rot. Bonds7

About 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide

3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide (PubChem CID 109456891) has the molecular formula C17H31IN4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
PubChem CID109456891
Molecular FormulaC17H31IN4O2S
Molecular Weight482.43 g/mol
Exact Mass482.12
IUPAC Name3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-5-18-16(19-12-17(22)8-6-7-9-17)21(3)10-14-11-24-15(20-14)13(2)23-4;/h11,13,22H,5-10,12H2,1-4H3,(H,18,19);1H
InChIKeyALWDZVGTTDYRTE-UHFFFAOYSA-N
XLogP3.17
TPSA69.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.17
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

3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456149
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
2-[2-(diethylamino)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457195
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109456858
2-[2-[cyclopentyl(methyl)amino]ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457083
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109457096
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-(2-methoxy-2-methylpropyl)-1-methylguanidine
CID 109454704
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456566
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456855
3-[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 109455547
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
2-(3-ethoxypropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456876

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide (CID 109456891) is 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC1(O)CCCC1)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?
The InChIKey is ALWDZVGTTDYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S.HI/c1-5-18-16(19-12-17(22)8-6-7-9-17)21(3)10-14-11-24-15(20-14)13(2)23-4;/h11,13,22H,5-10,12H2,1-4H3,(H,18,19);1H.
What are the key properties of 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide has a molecular weight of 482.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109456891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).