1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C21H24N4O3 — CID 111552747

IUPAC1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCOc1cccc(OC)c1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H24N4O3/c1-22-21(23-11-12-27-19-10-6-9-18(13-19)26-2)24-14-17-15-28-20(25-17)16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyKJXDKDPNXMJHGZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.09
Rot. Bonds8

About 1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111552747) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111552747
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCOc1cccc(OC)c1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H24N4O3/c1-22-21(23-11-12-27-19-10-6-9-18(13-19)26-2)24-14-17-15-28-20(25-17)16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyKJXDKDPNXMJHGZ-UHFFFAOYSA-N
XLogP3.09
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111980936
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590527
1-(3-methoxypropyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552788
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551871
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592021
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 109461076
methyl 3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanoate
CID 111551824
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551841
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790371
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553362

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111552747) is 1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(/NCCOc1cccc(OC)c1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is KJXDKDPNXMJHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-22-21(23-11-12-27-19-10-6-9-18(13-19)26-2)24-14-17-15-28-20(25-17)16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 380.45 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111552747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).