1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine

C21H24FN5O — CID 18693615

IUPAC1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)NCCN)no1
InChIInChI=1S/C21H24FN5O/c1-14(20-12-17(27-28-20)13-26-21(24)25-10-9-23)16-7-8-18(19(22)11-16)15-5-3-2-4-6-15/h2-8,11-12,14H,9-10,13,23H2,1H3,(H3,24,25,26)
InChIKeyMQRZXVAJBJQFRQ-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.00
Rot. Bonds7

About 1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine

1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine (PubChem CID 18693615) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine
PubChem CID18693615
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)NCCN)no1
InChIInChI=1S/C21H24FN5O/c1-14(20-12-17(27-28-20)13-26-21(24)25-10-9-23)16-7-8-18(19(22)11-16)15-5-3-2-4-6-15/h2-8,11-12,14H,9-10,13,23H2,1H3,(H3,24,25,26)
InChIKeyMQRZXVAJBJQFRQ-UHFFFAOYSA-N
XLogP3.00
TPSA102.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.00
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine?
The IUPAC name of 1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine (CID 18693615) is 1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine?
The canonical SMILES for 1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)NCCN)no1.
What is the InChIKey of 1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine?
The InChIKey is MQRZXVAJBJQFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-14(20-12-17(27-28-20)13-26-21(24)25-10-9-23)16-7-8-18(19(22)11-16)15-5-3-2-4-6-15/h2-8,11-12,14H,9-10,13,23H2,1H3,(H3,24,25,26).
What are the key properties of 1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine?
1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine has a molecular weight of 381.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine is sourced from PubChem (CID 18693615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).