2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine

C17H23N3OS — CID 111560698

IUPAC2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine
SMILESCCC(CN/C(=N/C)NCc1ccsc1)Oc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-3-15(21-16-7-5-4-6-8-16)12-20-17(18-2)19-11-14-9-10-22-13-14/h4-10,13,15H,3,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyICNBMFWVHYZAKF-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.27
Rot. Bonds7

About 2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine

2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111560698) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111560698
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine
SMILESCCC(CN/C(=N/C)NCc1ccsc1)Oc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-3-15(21-16-7-5-4-6-8-16)12-20-17(18-2)19-11-14-9-10-22-13-14/h4-10,13,15H,3,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyICNBMFWVHYZAKF-UHFFFAOYSA-N
XLogP3.27
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.27
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-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111367956
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111875760
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111685520
1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine
CID 111560733
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939983
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
1-butan-2-yl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110943272
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940982
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941093
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940974
2-methyl-1-(pyridin-2-ylmethyl)-3-(thiophen-3-ylmethyl)guanidine
CID 110967834

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine (CID 111560698) is 2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine is CCC(CN/C(=N/C)NCc1ccsc1)Oc1ccccc1.
What is the InChIKey of 2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is ICNBMFWVHYZAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-15(21-16-7-5-4-6-8-16)12-20-17(18-2)19-11-14-9-10-22-13-14/h4-10,13,15H,3,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 317.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111560698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).