2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine

C21H26N4O2S — CID 111402697

IUPAC2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C21H26N4O2S/c1-16(17-8-4-3-5-9-17)26-12-7-11-23-21(22-2)24-14-18-15-27-20(25-18)19-10-6-13-28-19/h3-6,8-10,13,15-16H,7,11-12,14H2,1-2H3,(H2,22,23,24)
InChIKeySHPQUVXKKZVATG-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.24
Rot. Bonds9

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

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111402697) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111402697
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C21H26N4O2S/c1-16(17-8-4-3-5-9-17)26-12-7-11-23-21(22-2)24-14-18-15-27-20(25-18)19-10-6-13-28-19/h3-6,8-10,13,15-16H,7,11-12,14H2,1-2H3,(H2,22,23,24)
InChIKeySHPQUVXKKZVATG-UHFFFAOYSA-N
XLogP4.24
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940049
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111832995
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111407240
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111965268
1-(3-indol-1-ylpropyl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111341057
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111651823
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111622004
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111673513
1-butan-2-yl-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110943843
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111686512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (CID 111402697) is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(/NCCCOC(C)c1ccccc1)NCc1coc(-c2cccs2)n1.
What is the InChIKey of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is SHPQUVXKKZVATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-16(17-8-4-3-5-9-17)26-12-7-11-23-21(22-2)24-14-18-15-27-20(25-18)19-10-6-13-28-19/h3-6,8-10,13,15-16H,7,11-12,14H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 398.53 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111402697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).