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

C13H19N3O2 — CID 130164267

IUPAC2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine
SMILESN/C(=N\Cc1ccccc1)NCC1(O)CCOC1
InChIInChI=1S/C13H19N3O2/c14-12(15-8-11-4-2-1-3-5-11)16-9-13(17)6-7-18-10-13/h1-5,17H,6-10H2,(H3,14,15,16)
InChIKeyWXKZSCLZUUBVDX-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.24
Rot. Bonds4

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

2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine (PubChem CID 130164267) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine
PubChem CID130164267
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine
SMILESN/C(=N\Cc1ccccc1)NCC1(O)CCOC1
InChIInChI=1S/C13H19N3O2/c14-12(15-8-11-4-2-1-3-5-11)16-9-13(17)6-7-18-10-13/h1-5,17H,6-10H2,(H3,14,15,16)
InChIKeyWXKZSCLZUUBVDX-UHFFFAOYSA-N
XLogP0.24
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.24
H-Bond Donors ≤ 53
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

1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-phenylurea
CID 129397628
1-[(1-benzylcyclopentyl)methyl]-3-[(3-hydroxyoxolan-3-yl)methyl]urea
CID 84597592
3-benzyloxolan-3-ol
CID 63332039
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
1-benzhydryl-3-[[(3S)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129357143
2-(3-fluorophenyl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]acetamide
CID 124679635
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 79038917
3-[(1-phenylbutan-2-ylamino)methyl]oxolan-3-ol
CID 113349154
2-benzyl-1-phenylguanidine
CID 12910062
N'-hydroxy-3-[(3-hydroxyoxolan-3-yl)methylamino]-3-phenylpropanimidamide
CID 106101829
N-[(3-hydroxyoxolan-3-yl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103849795

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine (CID 130164267) is 2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine is N/C(=N\Cc1ccccc1)NCC1(O)CCOC1.
What is the InChIKey of 2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
The InChIKey is WXKZSCLZUUBVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-12(15-8-11-4-2-1-3-5-11)16-9-13(17)6-7-18-10-13/h1-5,17H,6-10H2,(H3,14,15,16).
What are the key properties of 2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine has a molecular weight of 249.31 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 130164267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).