1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

C19H28IN3OS — CID 111673987

IUPAC1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCOc1cccc(CN/C(=N/C)NCC(C)Cc2cccs2)c1.I
InChIInChI=1S/C19H27N3OS.HI/c1-4-23-17-8-5-7-16(12-17)14-22-19(20-3)21-13-15(2)11-18-9-6-10-24-18;/h5-10,12,15H,4,11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyBXDLYUNVFZSSOQ-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.31
Rot. Bonds8

About 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111673987) has the molecular formula C19H28IN3OS and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111673987
Molecular FormulaC19H28IN3OS
Molecular Weight473.42 g/mol
Exact Mass473.10
IUPAC Name1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCOc1cccc(CN/C(=N/C)NCC(C)Cc2cccs2)c1.I
InChIInChI=1S/C19H27N3OS.HI/c1-4-23-17-8-5-7-16(12-17)14-22-19(20-3)21-13-15(2)11-18-9-6-10-24-18;/h5-10,12,15H,4,11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyBXDLYUNVFZSSOQ-UHFFFAOYSA-N
XLogP4.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673791
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673091
2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111259998
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259508
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673687
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674283
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111673802
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673688
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111673987) is 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is CCOc1cccc(CN/C(=N/C)NCC(C)Cc2cccs2)c1.I.
What is the InChIKey of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is BXDLYUNVFZSSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.HI/c1-4-23-17-8-5-7-16(12-17)14-22-19(20-3)21-13-15(2)11-18-9-6-10-24-18;/h5-10,12,15H,4,11,13-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111673987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).