2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid

C22H23FN4O3 — CID 18693838

IUPAC2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N(C)CC(=O)O)no1
InChIInChI=1S/C22H23FN4O3/c1-14(16-8-9-18(19(23)10-16)15-6-4-3-5-7-15)20-11-17(26-30-20)12-25-22(24)27(2)13-21(28)29/h3-11,14H,12-13H2,1-2H3,(H2,24,25)(H,28,29)
InChIKeyAFCGDBZHCQSUCB-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.46
Rot. Bonds7

About 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid

2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid (PubChem CID 18693838) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid
PubChem CID18693838
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N(C)CC(=O)O)no1
InChIInChI=1S/C22H23FN4O3/c1-14(16-8-9-18(19(23)10-16)15-6-4-3-5-7-15)20-11-17(26-30-20)12-25-22(24)27(2)13-21(28)29/h3-11,14H,12-13H2,1-2H3,(H2,24,25)(H,28,29)
InChIKeyAFCGDBZHCQSUCB-UHFFFAOYSA-N
XLogP3.46
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid (CID 18693838) is 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N(C)CC(=O)O)no1.
What is the InChIKey of 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid?
The InChIKey is AFCGDBZHCQSUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-14(16-8-9-18(19(23)10-16)15-6-4-3-5-7-15)20-11-17(26-30-20)12-25-22(24)27(2)13-21(28)29/h3-11,14H,12-13H2,1-2H3,(H2,24,25)(H,28,29).
What are the key properties of 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid?
2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid has a molecular weight of 410.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid is sourced from PubChem (CID 18693838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).