2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine

C22H33N5O — CID 111592207

IUPAC2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCC(C)N1CCCCC1C
InChIInChI=1S/C22H33N5O/c1-16-8-10-19(11-9-16)21-26-20(15-28-21)14-25-22(23-4)24-13-18(3)27-12-6-5-7-17(27)2/h8-11,15,17-18H,5-7,12-14H2,1-4H3,(H2,23,24,25)
InChIKeyOVFDLPASYYNXIL-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.58
Rot. Bonds6

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

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111592207) 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-[2-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111592207
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCC(C)N1CCCCC1C
InChIInChI=1S/C22H33N5O/c1-16-8-10-19(11-9-16)21-26-20(15-28-21)14-25-22(23-4)24-13-18(3)27-12-6-5-7-17(27)2/h8-11,15,17-18H,5-7,12-14H2,1-4H3,(H2,23,24,25)
InChIKeyOVFDLPASYYNXIL-UHFFFAOYSA-N
XLogP3.58
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.58
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-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111590261
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981211
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-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111591517
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-(4-methylcyclohexyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111794782
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590311
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375646
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111591094
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111590274
N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441581
2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111590161

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111592207) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine is C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCC(C)N1CCCCC1C.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is OVFDLPASYYNXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-16-8-10-19(11-9-16)21-26-20(15-28-21)14-25-22(23-4)24-13-18(3)27-12-6-5-7-17(27)2/h8-11,15,17-18H,5-7,12-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine?
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 383.54 g/mol, XLogP of 3.58, 6 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-[2-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111592207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).