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

C17H32IN5OS — CID 111931111

IUPAC1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C17H31N5OS.HI/c1-5-18-17(20-11-16-14(4)21-12-24-16)19-10-15(13(2)3)22-6-8-23-9-7-22;/h12-13,15H,5-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyGODQVGJNFFHSTF-UHFFFAOYSA-N
MW481.45 g/mol
LogP2.48
Rot. Bonds7

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

1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111931111) has the molecular formula C17H32IN5OS and a molecular weight of 481.45 g/mol. Its IUPAC name is 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111931111
Molecular FormulaC17H32IN5OS
Molecular Weight481.45 g/mol
Exact Mass481.14
IUPAC Name1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C17H31N5OS.HI/c1-5-18-17(20-11-16-14(4)21-12-24-16)19-10-15(13(2)3)22-6-8-23-9-7-22;/h12-13,15H,5-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyGODQVGJNFFHSTF-UHFFFAOYSA-N
XLogP2.48
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 52.48
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-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111935578
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931294
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616295
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931889
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111266157
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930431
N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111930174
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111247047
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930955
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111369618

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111931111) is 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1scnc1C)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is GODQVGJNFFHSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5OS.HI/c1-5-18-17(20-11-16-14(4)21-12-24-16)19-10-15(13(2)3)22-6-8-23-9-7-22;/h12-13,15H,5-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 481.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111931111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).