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

C22H33N5O2 — CID 111586631

IUPAC2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC(c1cccc(C)c1)N1CCOCC1
InChIInChI=1S/C22H33N5O2/c1-16(2)20-13-19(29-26-20)14-24-22(23-4)25-15-21(27-8-10-28-11-9-27)18-7-5-6-17(3)12-18/h5-7,12-13,16,21H,8-11,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyPTEMYXYTSTZKIP-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.84
Rot. Bonds7

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

2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111586631) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111586631
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC(c1cccc(C)c1)N1CCOCC1
InChIInChI=1S/C22H33N5O2/c1-16(2)20-13-19(29-26-20)14-24-22(23-4)25-15-21(27-8-10-28-11-9-27)18-7-5-6-17(3)12-18/h5-7,12-13,16,21H,8-11,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyPTEMYXYTSTZKIP-UHFFFAOYSA-N
XLogP2.84
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675452
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676015
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258202
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111360106
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968105
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111877173
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183268
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054870
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893378
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013655
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584218
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111586631) is 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(\NCc1cc(C(C)C)no1)NCC(c1cccc(C)c1)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is PTEMYXYTSTZKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-16(2)20-13-19(29-26-20)14-24-22(23-4)25-15-21(27-8-10-28-11-9-27)18-7-5-6-17(3)12-18/h5-7,12-13,16,21H,8-11,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111586631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).