1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C20H30N4O2 — CID 111674870

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C20H30N4O2/c1-5-15(6-2)18-12-17(26-24-18)14-23-20(21-4)22-13-16-10-8-9-11-19(16)25-7-3/h8-12,15H,5-7,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyFQDKGWFXBZDELK-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.84
Rot. Bonds9

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111674870) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111674870
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C20H30N4O2/c1-5-15(6-2)18-12-17(26-24-18)14-23-20(21-4)22-13-16-10-8-9-11-19(16)25-7-3/h8-12,15H,5-7,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyFQDKGWFXBZDELK-UHFFFAOYSA-N
XLogP3.84
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
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-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674869
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111674549
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674898
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676420
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584222
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675210
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675248
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111584937
2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111675459
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111674975
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
1-(3,3-dimethylbutyl)-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675950

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111674870) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCOc1ccccc1CN/C(=N/C)NCc1cc(C(CC)CC)no1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is FQDKGWFXBZDELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-5-15(6-2)18-12-17(26-24-18)14-23-20(21-4)22-13-16-10-8-9-11-19(16)25-7-3/h8-12,15H,5-7,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111674870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).