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

C21H27N3O — CID 111620804

IUPAC2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C21H27N3O/c1-2-22-21(23-15-17-9-5-3-6-10-17)24-16-19-13-14-25-20(19)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H2,22,23,24)
InChIKeyCVRWODSQHAFXFO-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.52
Rot. Bonds6

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

2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine (PubChem CID 111620804) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
PubChem CID111620804
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C21H27N3O/c1-2-22-21(23-15-17-9-5-3-6-10-17)24-16-19-13-14-25-20(19)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H2,22,23,24)
InChIKeyCVRWODSQHAFXFO-UHFFFAOYSA-N
XLogP3.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620966
1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111620864
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620856
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620885
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 84585498
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-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620945
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620805
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111983571
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 2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine (CID 111620804) is 2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1)NCC1CCOC1c1ccccc1.
What is the InChIKey of 2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The InChIKey is CVRWODSQHAFXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-2-22-21(23-15-17-9-5-3-6-10-17)24-16-19-13-14-25-20(19)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H2,22,23,24).
What are the key properties of 2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine has a molecular weight of 337.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111620804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).