1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C18H26IN3O3S — CID 111258704

IUPAC1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCOc1c(OC)cc(CN/C(=N/C)NCc2cccs2)cc1OC.I
InChIInChI=1S/C18H25N3O3S.HI/c1-5-24-17-15(22-3)9-13(10-16(17)23-4)11-20-18(19-2)21-12-14-7-6-8-25-14;/h6-10H,5,11-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyMKQYXMKHKHAKGW-UHFFFAOYSA-N
MW491.40 g/mol
LogP3.65
Rot. Bonds8

About 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111258704) has the molecular formula C18H26IN3O3S and a molecular weight of 491.40 g/mol. Its IUPAC name is 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111258704
Molecular FormulaC18H26IN3O3S
Molecular Weight491.40 g/mol
Exact Mass491.07
IUPAC Name1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCOc1c(OC)cc(CN/C(=N/C)NCc2cccs2)cc1OC.I
InChIInChI=1S/C18H25N3O3S.HI/c1-5-24-17-15(22-3)9-13(10-16(17)23-4)11-20-18(19-2)21-12-14-7-6-8-25-14;/h6-10H,5,11-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyMKQYXMKHKHAKGW-UHFFFAOYSA-N
XLogP3.65
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 53.65
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-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258705
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259512
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259711
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244417
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674448
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553406
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940446
methyl 2-methoxy-5-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111259490
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938200

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111258704) is 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCOc1c(OC)cc(CN/C(=N/C)NCc2cccs2)cc1OC.I.
What is the InChIKey of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is MKQYXMKHKHAKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S.HI/c1-5-24-17-15(22-3)9-13(10-16(17)23-4)11-20-18(19-2)21-12-14-7-6-8-25-14;/h6-10H,5,11-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 491.40 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111258704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).