2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine

C17H23N3O2S — CID 111257653

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCc1cccs1
InChIInChI=1S/C17H23N3O2S/c1-4-18-17(20-12-14-8-6-10-23-14)19-11-13-7-5-9-15(21-2)16(13)22-3/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyFRSKROHLKBWAGA-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.02
Rot. Bonds7

About 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111257653) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111257653
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCc1cccs1
InChIInChI=1S/C17H23N3O2S/c1-4-18-17(20-12-14-8-6-10-23-14)19-11-13-7-5-9-15(21-2)16(13)22-3/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyFRSKROHLKBWAGA-UHFFFAOYSA-N
XLogP3.02
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349604
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111636692
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111635763
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264774
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259096
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351487
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231252
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259040
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260214
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283648

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine (CID 111257653) is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccc(OC)c1OC)NCc1cccs1.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is FRSKROHLKBWAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-18-17(20-12-14-8-6-10-23-14)19-11-13-7-5-9-15(21-2)16(13)22-3/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 333.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111257653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).