1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine

C17H24N4O2 — CID 111548113

IUPAC1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1ncc(-c2ccc(C)cc2)o1
InChIInChI=1S/C17H24N4O2/c1-13-5-7-14(8-6-13)15-11-20-16(23-15)12-21-17(18-2)19-9-4-10-22-3/h5-8,11H,4,9-10,12H2,1-3H3,(H2,18,19,21)
InChIKeyMNTKTTKNWMNLET-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.35
Rot. Bonds7

About 1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine

1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine (PubChem CID 111548113) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
PubChem CID111548113
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1ncc(-c2ccc(C)cc2)o1
InChIInChI=1S/C17H24N4O2/c1-13-5-7-14(8-6-13)15-11-20-16(23-15)12-21-17(18-2)19-9-4-10-22-3/h5-8,11H,4,9-10,12H2,1-3H3,(H2,18,19,21)
InChIKeyMNTKTTKNWMNLET-UHFFFAOYSA-N
XLogP2.35
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111813108
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474678
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111799457
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111799562
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine
CID 111545973
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111594504
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622456
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111592647

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine (CID 111548113) is 1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine is C/N=C(\NCCCOC)NCc1ncc(-c2ccc(C)cc2)o1.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine?
The InChIKey is MNTKTTKNWMNLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-13-5-7-14(8-6-13)15-11-20-16(23-15)12-21-17(18-2)19-9-4-10-22-3/h5-8,11H,4,9-10,12H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine has a molecular weight of 316.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111548113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).