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

C22H26N4O3 — CID 109461076

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H26N4O3/c1-23-22(26-18-10-6-11-20(14-18)28-13-7-12-27-2)24-15-19-16-29-21(25-19)17-8-4-3-5-9-17/h3-6,8-11,14,16H,7,12-13,15H2,1-2H3,(H2,23,24,26)
InChIKeyNMVKRCOPEPTXQL-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.94
Rot. Bonds9

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 109461076) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID109461076
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H26N4O3/c1-23-22(26-18-10-6-11-20(14-18)28-13-7-12-27-2)24-15-19-16-29-21(25-19)17-8-4-3-5-9-17/h3-6,8-11,14,16H,7,12-13,15H2,1-2H3,(H2,23,24,26)
InChIKeyNMVKRCOPEPTXQL-UHFFFAOYSA-N
XLogP3.94
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.94
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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109461840
1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552747
1-(3-methoxypropyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552788
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551841
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460324
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109461767
1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461157
1-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460797
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 109461076) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2ccccc2)n1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is NMVKRCOPEPTXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-23-22(26-18-10-6-11-20(14-18)28-13-7-12-27-2)24-15-19-16-29-21(25-19)17-8-4-3-5-9-17/h3-6,8-11,14,16H,7,12-13,15H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 394.48 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109461076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).