2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine

C19H29N5O3 — CID 109416836

IUPAC2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1nc(C(C)OCC)no1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C19H29N5O3/c1-5-20-18(22-13-19(4,25)15-10-8-7-9-11-15)21-12-16-23-17(24-27-16)14(3)26-6-2/h7-11,14,25H,5-6,12-13H2,1-4H3,(H2,20,21,22)
InChIKeySTJUBRATGBHTPT-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.13
Rot. Bonds9

About 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine

2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109416836) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
PubChem CID109416836
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1nc(C(C)OCC)no1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C19H29N5O3/c1-5-20-18(22-13-19(4,25)15-10-8-7-9-11-15)21-12-16-23-17(24-27-16)14(3)26-6-2/h7-11,14,25H,5-6,12-13H2,1-4H3,(H2,20,21,22)
InChIKeySTJUBRATGBHTPT-UHFFFAOYSA-N
XLogP2.13
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111495030
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109417113
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 109417642
1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111516021
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109418408
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111654151
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554595
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
CID 111518057
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109417753
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417148
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111518023

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine (CID 109416836) is 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\Cc1nc(C(C)OCC)no1)NCC(C)(O)c1ccccc1.
What is the InChIKey of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is STJUBRATGBHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-5-20-18(22-13-19(4,25)15-10-8-7-9-11-15)21-12-16-23-17(24-27-16)14(3)26-6-2/h7-11,14,25H,5-6,12-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 375.47 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109416836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).