2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C23H36N4O4 — CID 111676364

IUPAC2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C23H36N4O4/c1-7-17(8-2)19-13-18(31-27-19)15-26-23(24-9-3)25-14-16-11-20(28-5)22(30-10-4)21(12-16)29-6/h11-13,17H,7-10,14-15H2,1-6H3,(H2,24,25,26)
InChIKeyKDSRXMMJQSVYPZ-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.25
Rot. Bonds12

About 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111676364) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111676364
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C23H36N4O4/c1-7-17(8-2)19-13-18(31-27-19)15-26-23(24-9-3)25-14-16-11-20(28-5)22(30-10-4)21(12-16)29-6/h11-13,17H,7-10,14-15H2,1-6H3,(H2,24,25,26)
InChIKeyKDSRXMMJQSVYPZ-UHFFFAOYSA-N
XLogP4.25
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587546
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675708
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586762
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111675902
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676143
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111674790
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675641
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111676368
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111676380
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522544
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111676583

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111676364) is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1cc(C(CC)CC)no1.
What is the InChIKey of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is KDSRXMMJQSVYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-7-17(8-2)19-13-18(31-27-19)15-26-23(24-9-3)25-14-16-11-20(28-5)22(30-10-4)21(12-16)29-6/h11-13,17H,7-10,14-15H2,1-6H3,(H2,24,25,26).
What are the key properties of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 432.57 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111676364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).