3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C18H28IN5OS — CID 109420991

IUPAC3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(NCCOC)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H27N5OS.HI/c1-14-22-17(13-25-14)12-23(3)18(19-2)21-11-15-5-7-16(8-6-15)20-9-10-24-4;/h5-8,13,20H,9-12H2,1-4H3,(H,19,21);1H
InChIKeyNYUHIDOJNAPWHI-UHFFFAOYSA-N
MW489.43 g/mol
LogP3.34
Rot. Bonds8

About 3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109420991) has the molecular formula C18H28IN5OS and a molecular weight of 489.43 g/mol. Its IUPAC name is 3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109420991
Molecular FormulaC18H28IN5OS
Molecular Weight489.43 g/mol
Exact Mass489.11
IUPAC Name3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(NCCOC)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H27N5OS.HI/c1-14-22-17(13-25-14)12-23(3)18(19-2)21-11-15-5-7-16(8-6-15)20-9-10-24-4;/h5-8,13,20H,9-12H2,1-4H3,(H,19,21);1H
InChIKeyNYUHIDOJNAPWHI-UHFFFAOYSA-N
XLogP3.34
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
1,2-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422167
1-[4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109425051
3-[(6-methoxynaphthalen-2-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423968
3-[(4-ethoxy-3-fluorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423880
N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109424131
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109420925
N-butan-2-yl-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 109421658
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420864
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421678
3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421407

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109420991) is 3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(NCCOC)cc1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NYUHIDOJNAPWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS.HI/c1-14-22-17(13-25-14)12-23(3)18(19-2)21-11-15-5-7-16(8-6-15)20-9-10-24-4;/h5-8,13,20H,9-12H2,1-4H3,(H,19,21);1H.
What are the key properties of 3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 489.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109420991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).