1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C16H22IN3OS — CID 111031993

IUPAC1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCc1cccc(OCCN/C(N)=N/CCc2cccs2)c1.I
InChIInChI=1S/C16H21N3OS.HI/c1-13-4-2-5-14(12-13)20-10-9-19-16(17)18-8-7-15-6-3-11-21-15;/h2-6,11-12H,7-10H2,1H3,(H3,17,18,19);1H
InChIKeyRPINSRDJELLSAT-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.20
Rot. Bonds7

About 1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111031993) has the molecular formula C16H22IN3OS and a molecular weight of 431.34 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111031993
Molecular FormulaC16H22IN3OS
Molecular Weight431.34 g/mol
Exact Mass431.05
IUPAC Name1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCc1cccc(OCCN/C(N)=N/CCc2cccs2)c1.I
InChIInChI=1S/C16H21N3OS.HI/c1-13-4-2-5-14(12-13)20-10-9-19-16(17)18-8-7-15-6-3-11-21-15;/h2-6,11-12H,7-10H2,1H3,(H3,17,18,19);1H
InChIKeyRPINSRDJELLSAT-UHFFFAOYSA-N
XLogP3.20
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031992
2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111800214
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
1-ethyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62364211
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047898
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
1-amino-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 64869053
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111037107
1-(2-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111100212
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259464

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111031993) is 1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is Cc1cccc(OCCN/C(N)=N/CCc2cccs2)c1.I.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is RPINSRDJELLSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.HI/c1-13-4-2-5-14(12-13)20-10-9-19-16(17)18-8-7-15-6-3-11-21-15;/h2-6,11-12H,7-10H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 431.34 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111031993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).