1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C19H26N4O2 — CID 111556404

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1nc(C)c(C)o1
InChIInChI=1S/C19H26N4O2/c1-5-11-24-17-10-8-7-9-16(17)12-21-19(20-6-2)22-13-18-23-14(3)15(4)25-18/h5,7-10H,1,6,11-13H2,2-4H3,(H2,20,21,22)
InChIKeyRRUUMJHBEMMEJT-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.11
Rot. Bonds8

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111556404) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111556404
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1nc(C)c(C)o1
InChIInChI=1S/C19H26N4O2/c1-5-11-24-17-10-8-7-9-16(17)12-21-19(20-6-2)22-13-18-23-14(3)15(4)25-18/h5,7-10H,1,6,11-13H2,2-4H3,(H2,20,21,22)
InChIKeyRRUUMJHBEMMEJT-UHFFFAOYSA-N
XLogP3.11
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.11
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431583
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine
CID 109429805
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 109430481
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 109429796
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555660
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 109431097
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982593
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429417
2-[(2-butoxy-3-pyridinyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431094
2-[(2,5-difluorophenyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111901713

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111556404) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\NCC)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is RRUUMJHBEMMEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-5-11-24-17-10-8-7-9-16(17)12-21-19(20-6-2)22-13-18-23-14(3)15(4)25-18/h5,7-10H,1,6,11-13H2,2-4H3,(H2,20,21,22).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 342.44 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111556404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).