2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine

C18H25N3OS — CID 111800214

IUPAC2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCCC(C/N=C(\N)NCCc1cccs1)Oc1cccc(C)c1
InChIInChI=1S/C18H25N3OS/c1-3-15(22-16-7-4-6-14(2)12-16)13-21-18(19)20-10-9-17-8-5-11-23-17/h4-8,11-12,15H,3,9-10,13H2,1-2H3,(H3,19,20,21)
InChIKeyNGOBQIOEJIVXBC-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.36
Rot. Bonds8

About 2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111800214) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111800214
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCCC(C/N=C(\N)NCCc1cccs1)Oc1cccc(C)c1
InChIInChI=1S/C18H25N3OS/c1-3-15(22-16-7-4-6-14(2)12-16)13-21-18(19)20-10-9-17-8-5-11-23-17/h4-8,11-12,15H,3,9-10,13H2,1-2H3,(H3,19,20,21)
InChIKeyNGOBQIOEJIVXBC-UHFFFAOYSA-N
XLogP3.36
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.36
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'}

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Related Compounds

2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111970244
2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111800215
1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111031993
2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide
CID 111800265
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054825
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide
CID 111800259
2-[2-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine
CID 111820734
2-(3-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide
CID 4928633
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047898
2-[2-(dimethylamino)-4-methylpentyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111041767
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111800214) is 2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine is CCC(C/N=C(\N)NCCc1cccs1)Oc1cccc(C)c1.
What is the InChIKey of 2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is NGOBQIOEJIVXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-3-15(22-16-7-4-6-14(2)12-16)13-21-18(19)20-10-9-17-8-5-11-23-17/h4-8,11-12,15H,3,9-10,13H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 331.49 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111800214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).