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

C22H34N4O3 — CID 111518347

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C22H34N4O3/c1-7-16(8-2)20-13-18(29-26-20)14-24-22(23-9-3)25-15(4)19-12-17(27-5)10-11-21(19)28-6/h10-13,15-16H,7-9,14H2,1-6H3,(H2,23,24,25)
InChIKeyXWNTWWSJVORKAA-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.41
Rot. Bonds10

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

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111518347) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111518347
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C22H34N4O3/c1-7-16(8-2)20-13-18(29-26-20)14-24-22(23-9-3)25-15(4)19-12-17(27-5)10-11-21(19)28-6/h10-13,15-16H,7-9,14H2,1-6H3,(H2,23,24,25)
InChIKeyXWNTWWSJVORKAA-UHFFFAOYSA-N
XLogP4.41
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111517473
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111378398
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111378342
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111378341
N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111676312
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386362
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676364
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984948
2-[[[1-(2,5-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111378364
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674757
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111791923

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111518347) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(CC)CC)no1)NC(C)c1cc(OC)ccc1OC.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is XWNTWWSJVORKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-7-16(8-2)20-13-18(29-26-20)14-24-22(23-9-3)25-15(4)19-12-17(27-5)10-11-21(19)28-6/h10-13,15-16H,7-9,14H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 402.54 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111518347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).