1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C21H32N4O2 — CID 111980549

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCC(OCC)C(C)C
InChIInChI=1S/C21H32N4O2/c1-5-22-21(23-13-12-19(16(3)4)26-6-2)24-14-18-15-27-20(25-18)17-10-8-7-9-11-17/h7-11,15-16,19H,5-6,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyCDEYKVKCPJNWEP-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.85
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111980549) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111980549
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCC(OCC)C(C)C
InChIInChI=1S/C21H32N4O2/c1-5-22-21(23-13-12-19(16(3)4)26-6-2)24-14-18-15-27-20(25-18)17-10-8-7-9-11-17/h7-11,15-16,19H,5-6,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyCDEYKVKCPJNWEP-UHFFFAOYSA-N
XLogP3.85
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.85
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

1-(2-ethoxyethyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553975
1-(3-butoxypropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552941
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111716924
1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553807
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544312
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553503
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553984
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111718210
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981140
N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111980436
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553459

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111980549) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCC(OCC)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is CDEYKVKCPJNWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-5-22-21(23-13-12-19(16(3)4)26-6-2)24-14-18-15-27-20(25-18)17-10-8-7-9-11-17/h7-11,15-16,19H,5-6,12-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 372.51 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111980549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).