1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine

C19H25N3OS — CID 111620864

IUPAC1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C19H25N3OS/c1-2-20-19(22-14-17-9-6-12-24-17)21-13-16-10-11-23-18(16)15-7-4-3-5-8-15/h3-9,12,16,18H,2,10-11,13-14H2,1H3,(H2,20,21,22)
InChIKeyCQWNDHNWACNCGR-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.58
Rot. Bonds6

About 1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111620864) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111620864
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C19H25N3OS/c1-2-20-19(22-14-17-9-6-12-24-17)21-13-16-10-11-23-18(16)15-7-4-3-5-8-15/h3-9,12,16,18H,2,10-11,13-14H2,1H3,(H2,20,21,22)
InChIKeyCQWNDHNWACNCGR-UHFFFAOYSA-N
XLogP3.58
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.58
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-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 84585498
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620885
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620966
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 86770914
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620947
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-[(2-phenyloxan-3-yl)methyl]guanidine
CID 109420088
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620856
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620805
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110938907

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111620864) is 1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCC1CCOC1c1ccccc1.
What is the InChIKey of 1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is CQWNDHNWACNCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-2-20-19(22-14-17-9-6-12-24-17)21-13-16-10-11-23-18(16)15-7-4-3-5-8-15/h3-9,12,16,18H,2,10-11,13-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 343.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111620864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).