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

C26H33N5O2 — CID 111553283

IUPAC1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(c1cccc(C)c1)N1CCOCC1
InChIInChI=1S/C26H33N5O2/c1-3-27-26(28-17-23-19-33-25(30-23)21-9-5-4-6-10-21)29-18-24(31-12-14-32-15-13-31)22-11-7-8-20(2)16-22/h4-11,16,19,24H,3,12-15,17-18H2,1-2H3,(H2,27,28,29)
InChIKeyROZQYZYBNRGONC-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.78
Rot. Bonds8

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

1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111553283) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111553283
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(c1cccc(C)c1)N1CCOCC1
InChIInChI=1S/C26H33N5O2/c1-3-27-26(28-17-23-19-33-25(30-23)21-9-5-4-6-10-21)29-18-24(31-12-14-32-15-13-31)22-11-7-8-20(2)16-22/h4-11,16,19,24H,3,12-15,17-18H2,1-2H3,(H2,27,28,29)
InChIKeyROZQYZYBNRGONC-UHFFFAOYSA-N
XLogP3.78
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.78
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-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259389
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111554015
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111607133
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553984
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553258
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111876724
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111522294
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552273
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111283909
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953833
1-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906406
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111591132

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111553283) is 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(c1cccc(C)c1)N1CCOCC1.
What is the InChIKey of 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is ROZQYZYBNRGONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-3-27-26(28-17-23-19-33-25(30-23)21-9-5-4-6-10-21)29-18-24(31-12-14-32-15-13-31)22-11-7-8-20(2)16-22/h4-11,16,19,24H,3,12-15,17-18H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 447.58 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111553283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).