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

C21H30N4O4 — CID 111675594

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C21H30N4O4/c1-4-15(5-2)18-11-17(29-25-18)13-24-21(22-6-3)23-9-10-26-16-7-8-19-20(12-16)28-14-27-19/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyMRFJGWQJAAJBGU-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.44
Rot. Bonds10

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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111675594) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111675594
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C21H30N4O4/c1-4-15(5-2)18-11-17(29-25-18)13-24-21(22-6-3)23-9-10-26-16-7-8-19-20(12-16)28-14-27-19/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyMRFJGWQJAAJBGU-UHFFFAOYSA-N
XLogP3.44
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584674
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937367
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
CID 111151244
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675670
1-ethyl-3-(5-methoxypentyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674831
1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584946
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944767
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111213404
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111519133
N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111586464
1-[4-(diethylamino)butyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676369
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676124

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111675594) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is MRFJGWQJAAJBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-15(5-2)18-11-17(29-25-18)13-24-21(22-6-3)23-9-10-26-16-7-8-19-20(12-16)28-14-27-19/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 402.50 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111675594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).