2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine

C17H32N4O2 — CID 111718218

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCC(OCC)C(C)C
InChIInChI=1S/C17H32N4O2/c1-7-18-17(19-10-9-15(12(3)4)22-8-2)20-11-16-21-13(5)14(6)23-16/h12,15H,7-11H2,1-6H3,(H2,18,19,20)
InChIKeyYCDCLFCLFNVPBH-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.80
Rot. Bonds9

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine (PubChem CID 111718218) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
PubChem CID111718218
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCC(OCC)C(C)C
InChIInChI=1S/C17H32N4O2/c1-7-18-17(19-10-9-15(12(3)4)22-8-2)20-11-16-21-13(5)14(6)23-16/h12,15H,7-11H2,1-6H3,(H2,18,19,20)
InChIKeyYCDCLFCLFNVPBH-UHFFFAOYSA-N
XLogP2.80
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.80
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'}

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Related Compounds

N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649358
3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109428698
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170254
1-[2-(diethylamino)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432488
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111718619
ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 109428693
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980549
1-[2-(azepan-1-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430029
1-[2-[cyclopropyl(methyl)amino]propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430487
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886010
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide
CID 109430016

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine (CID 111718218) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCCC(OCC)C(C)C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine?
The InChIKey is YCDCLFCLFNVPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-7-18-17(19-10-9-15(12(3)4)22-8-2)20-11-16-21-13(5)14(6)23-16/h12,15H,7-11H2,1-6H3,(H2,18,19,20).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine has a molecular weight of 324.47 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine is sourced from PubChem (CID 111718218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).