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

C16H28F3N5O — CID 111585761

IUPAC1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C16H28F3N5O/c1-5-20-15(21-7-6-8-24(4)11-16(17,18)19)22-10-13-9-14(12(2)3)23-25-13/h9,12H,5-8,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyKYQIQZFPFJFKRN-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.74
Rot. Bonds9

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

1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111585761) has the molecular formula C16H28F3N5O and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111585761
Molecular FormulaC16H28F3N5O
Molecular Weight363.43 g/mol
Exact Mass363.22
IUPAC Name1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C16H28F3N5O/c1-5-20-15(21-7-6-8-24(4)11-16(17,18)19)22-10-13-9-14(12(2)3)23-25-13/h9,12H,5-8,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyKYQIQZFPFJFKRN-UHFFFAOYSA-N
XLogP2.74
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(diethylamino)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586499
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584523
1-[4-(diethylamino)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587431
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-ethyl-3-(3-methoxypropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584560
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584452
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111791923
1-(3-butoxypropyl)-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584541
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111791922
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587277
methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111587156
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584192

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111585761) is 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(C)C)no1)NCCCN(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is KYQIQZFPFJFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5O/c1-5-20-15(21-7-6-8-24(4)11-16(17,18)19)22-10-13-9-14(12(2)3)23-25-13/h9,12H,5-8,10-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 363.43 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111585761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).