2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine

C22H33N5O — CID 111590261

IUPAC2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCC(C(C)C)N1CCCC1
InChIInChI=1S/C22H33N5O/c1-16(2)20(27-11-5-6-12-27)14-25-22(23-4)24-13-19-15-28-21(26-19)18-9-7-17(3)8-10-18/h7-10,15-16,20H,5-6,11-14H2,1-4H3,(H2,23,24,25)
InChIKeyVVDBDJLXPWAFIW-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.44
Rot. Bonds7

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

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111590261) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111590261
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCC(C(C)C)N1CCCC1
InChIInChI=1S/C22H33N5O/c1-16(2)20(27-11-5-6-12-27)14-25-22(23-4)24-13-19-15-28-21(26-19)18-9-7-17(3)8-10-18/h7-10,15-16,20H,5-6,11-14H2,1-4H3,(H2,23,24,25)
InChIKeyVVDBDJLXPWAFIW-UHFFFAOYSA-N
XLogP3.44
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552707
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111592207
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111591632
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111590274
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111591888
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592127
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553984
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590712
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111590562
1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111791017
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111591162
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111591517

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine (CID 111590261) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine is C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCC(C(C)C)N1CCCC1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is VVDBDJLXPWAFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-16(2)20(27-11-5-6-12-27)14-25-22(23-4)24-13-19-15-28-21(26-19)18-9-7-17(3)8-10-18/h7-10,15-16,20H,5-6,11-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 383.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111590261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).