1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C20H30N4O — CID 111586945

IUPAC1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC(CC)c1ccccc1
InChIInChI=1S/C20H30N4O/c1-5-16(17-10-8-7-9-11-17)13-22-20(21-6-2)23-14-18-12-19(15(3)4)24-25-18/h7-12,15-16H,5-6,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyFGYMVDRDURQUTC-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.05
Rot. Bonds8

About 1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111586945) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111586945
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC(CC)c1ccccc1
InChIInChI=1S/C20H30N4O/c1-5-16(17-10-8-7-9-11-17)13-22-20(21-6-2)23-14-18-12-19(15(3)4)24-25-18/h7-12,15-16H,5-6,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyFGYMVDRDURQUTC-UHFFFAOYSA-N
XLogP4.05
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674804
2-methyl-1-(2-phenylbutyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584114
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585178
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111985475
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111791923
1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584109
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676124
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111791922
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 109493665
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 109493664
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586499

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111586945) is 1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(C)C)no1)NCC(CC)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is FGYMVDRDURQUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-5-16(17-10-8-7-9-11-17)13-22-20(21-6-2)23-14-18-12-19(15(3)4)24-25-18/h7-12,15-16H,5-6,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 342.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111586945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).