1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine

C21H33N5O2 — CID 111650412

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCCN(C)CCCOC
InChIInChI=1S/C21H33N5O2/c1-17-6-8-18(9-7-17)20-25-19(16-28-20)10-11-23-21(22-2)24-12-14-26(3)13-5-15-27-4/h6-9,16H,5,10-15H2,1-4H3,(H2,22,23,24)
InChIKeyXOIGEGIAEALLSS-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.33
Rot. Bonds11

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine (PubChem CID 111650412) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
PubChem CID111650412
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCCN(C)CCCOC
InChIInChI=1S/C21H33N5O2/c1-17-6-8-18(9-7-17)20-25-19(16-28-20)10-11-23-21(22-2)24-12-14-26(3)13-5-15-27-4/h6-9,16H,5,10-15H2,1-4H3,(H2,22,23,24)
InChIKeyXOIGEGIAEALLSS-UHFFFAOYSA-N
XLogP2.33
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.33
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-(2-methoxyethyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 110941344
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111651314
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111652317
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111651823
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401281
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine
CID 111180425
2-methyl-1-(4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111943144
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111971933
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590968
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592021
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111216452

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine (CID 111650412) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine is C/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCCN(C)CCCOC.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The InChIKey is XOIGEGIAEALLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-17-6-8-18(9-7-17)20-25-19(16-28-20)10-11-23-21(22-2)24-12-14-26(3)13-5-15-27-4/h6-9,16H,5,10-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine is sourced from PubChem (CID 111650412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).