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

C22H31N3O2S — CID 109420088

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C22H31N3O2S/c1-3-23-21(25-16-22(2,26)19-12-8-14-28-19)24-15-18-11-7-13-27-20(18)17-9-5-4-6-10-17/h4-6,8-10,12,14,18,20,26H,3,7,11,13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyNQQDWCSKOFDWRU-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.68
Rot. Bonds7

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

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine (PubChem CID 109420088) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
PubChem CID109420088
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C22H31N3O2S/c1-3-23-21(25-16-22(2,26)19-12-8-14-28-19)24-15-18-11-7-13-27-20(18)17-9-5-4-6-10-17/h4-6,8-10,12,14,18,20,26H,3,7,11,13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyNQQDWCSKOFDWRU-UHFFFAOYSA-N
XLogP3.68
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.68
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-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109418671
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111663622
1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111620864
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940273
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109419804
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 86770914
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
CID 109420304
N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111383507
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703780
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110938907
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 109420312
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine (CID 109420088) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCC1CCCOC1c1ccccc1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The InChIKey is NQQDWCSKOFDWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-3-23-21(25-16-22(2,26)19-12-8-14-28-19)24-15-18-11-7-13-27-20(18)17-9-5-4-6-10-17/h4-6,8-10,12,14,18,20,26H,3,7,11,13,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine has a molecular weight of 401.58 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine is sourced from PubChem (CID 109420088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).