1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C22H34IN5OS — CID 111534651

IUPAC1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOC(C)C2)c1)NCc1ncc(CC)s1.I
InChIInChI=1S/C22H33N5OS.HI/c1-4-20-13-24-21(29-20)14-26-22(23-5-2)25-12-18-7-6-8-19(11-18)16-27-9-10-28-17(3)15-27;/h6-8,11,13,17H,4-5,9-10,12,14-16H2,1-3H3,(H2,23,25,26);1H
InChIKeyVUUTVPPDXYTSAH-UHFFFAOYSA-N
MW543.52 g/mol
LogP3.80
Rot. Bonds8

About 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111534651) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111534651
Molecular FormulaC22H34IN5OS
Molecular Weight543.52 g/mol
Exact Mass543.15
IUPAC Name1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOC(C)C2)c1)NCc1ncc(CC)s1.I
InChIInChI=1S/C22H33N5OS.HI/c1-4-20-13-24-21(29-20)14-26-22(23-5-2)25-12-18-7-6-8-19(11-18)16-27-9-10-28-17(3)15-27;/h6-8,11,13,17H,4-5,9-10,12,14-16H2,1-3H3,(H2,23,25,26);1H
InChIKeyVUUTVPPDXYTSAH-UHFFFAOYSA-N
XLogP3.80
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 53.80
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-cyclohexyl-3-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110957229
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980136
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111532429
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111248975
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111535211
1-ethyl-3-(3-methoxypropyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 110973663
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111534855
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316281
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535508
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316282
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402557
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513813

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111534651) is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCOC(C)C2)c1)NCc1ncc(CC)s1.I.
What is the InChIKey of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VUUTVPPDXYTSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-4-20-13-24-21(29-20)14-26-22(23-5-2)25-12-18-7-6-8-19(11-18)16-27-9-10-28-17(3)15-27;/h6-8,11,13,17H,4-5,9-10,12,14-16H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111534651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).