1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C20H25N3O2S — CID 109418962

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCC(C)(O)c1cccs1
InChIInChI=1S/C20H25N3O2S/c1-4-21-19(23-13-20(3,24)18-10-7-11-26-18)22-12-17-14(2)15-8-5-6-9-16(15)25-17/h5-11,24H,4,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyZOPGOIWLAIAVFV-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.77
Rot. Bonds6

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 109418962) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID109418962
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCC(C)(O)c1cccs1
InChIInChI=1S/C20H25N3O2S/c1-4-21-19(23-13-20(3,24)18-10-7-11-26-18)22-12-17-14(2)15-8-5-6-9-16(15)25-17/h5-11,24H,4,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyZOPGOIWLAIAVFV-UHFFFAOYSA-N
XLogP3.77
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.77
H-Bond Donors ≤ 53
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-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111602947
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine
CID 109420516
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109420515
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 109419316
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 109420340
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 109419624
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(1H-indol-2-ylmethyl)guanidine
CID 109419950
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109417753
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109419620
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419752

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 109418962) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is CCN/C(=N\Cc1oc2ccccc2c1C)NCC(C)(O)c1cccs1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is ZOPGOIWLAIAVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-4-21-19(23-13-20(3,24)18-10-7-11-26-18)22-12-17-14(2)15-8-5-6-9-16(15)25-17/h5-11,24H,4,12-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 371.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 109418962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).