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

C17H25IN4O2S — CID 111214846

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1cnc(C)s1.I
InChIInChI=1S/C17H24N4O2S.HI/c1-12-20-10-14(24-12)11-21-17(18-2)19-8-7-13-5-6-15(22-3)16(9-13)23-4;/h5-6,9-10H,7-8,11H2,1-4H3,(H2,18,19,21);1H
InChIKeyCLQBOOKJLLYHJQ-UHFFFAOYSA-N
MW476.38 g/mol
LogP2.99
Rot. Bonds7

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111214846) has the molecular formula C17H25IN4O2S and a molecular weight of 476.38 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111214846
Molecular FormulaC17H25IN4O2S
Molecular Weight476.38 g/mol
Exact Mass476.07
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1cnc(C)s1.I
InChIInChI=1S/C17H24N4O2S.HI/c1-12-20-10-14(24-12)11-21-17(18-2)19-8-7-13-5-6-15(22-3)16(9-13)23-4;/h5-6,9-10H,7-8,11H2,1-4H3,(H2,18,19,21);1H
InChIKeyCLQBOOKJLLYHJQ-UHFFFAOYSA-N
XLogP2.99
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 52.99
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111512592
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111762812
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111213210
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897928
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668971
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111214846) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1cnc(C)s1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is CLQBOOKJLLYHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.HI/c1-12-20-10-14(24-12)11-21-17(18-2)19-8-7-13-5-6-15(22-3)16(9-13)23-4;/h5-6,9-10H,7-8,11H2,1-4H3,(H2,18,19,21);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 476.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111214846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).