1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine

C19H31N3O2 — CID 111138453

IUPAC1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(C)C)NCC1CCCO1
InChIInChI=1S/C19H31N3O2/c1-4-20-19(22-13-17-9-7-11-23-17)21-12-16-8-5-6-10-18(16)24-14-15(2)3/h5-6,8,10,15,17H,4,7,9,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyOVKIZJIWEKQJTC-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.96
Rot. Bonds8

About 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine

1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111138453) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111138453
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(C)C)NCC1CCCO1
InChIInChI=1S/C19H31N3O2/c1-4-20-19(22-13-17-9-7-11-23-17)21-12-16-8-5-6-10-18(16)24-14-15(2)3/h5-6,8,10,15,17H,4,7,9,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyOVKIZJIWEKQJTC-UHFFFAOYSA-N
XLogP2.96
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.96
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-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139972
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110926575
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137262
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654528
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226184
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111651676
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643385
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138783
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111138453) is 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccc1OCC(C)C)NCC1CCCO1.
What is the InChIKey of 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is OVKIZJIWEKQJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-20-19(22-13-17-9-7-11-23-17)21-12-16-8-5-6-10-18(16)24-14-15(2)3/h5-6,8,10,15,17H,4,7,9,11-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 333.48 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111138453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).