4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine

C18H19ClFN3O2 — CID 67270530

IUPAC4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCOc1cc(N(Cc2ccc(Cl)cc2)CC2COC(N)=N2)ccc1F
InChIInChI=1S/C18H19ClFN3O2/c1-24-17-8-15(6-7-16(17)20)23(10-14-11-25-18(21)22-14)9-12-2-4-13(19)5-3-12/h2-8,14H,9-11H2,1H3,(H2,21,22)
InChIKeyTWOOUHLIEDALEZ-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.21
Rot. Bonds6

About 4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine

4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67270530) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is 4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67270530
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCOc1cc(N(Cc2ccc(Cl)cc2)CC2COC(N)=N2)ccc1F
InChIInChI=1S/C18H19ClFN3O2/c1-24-17-8-15(6-7-16(17)20)23(10-14-11-25-18(21)22-14)9-12-2-4-13(19)5-3-12/h2-8,14H,9-11H2,1H3,(H2,21,22)
InChIKeyTWOOUHLIEDALEZ-UHFFFAOYSA-N
XLogP3.21
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of 4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67270530) is 4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for 4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for 4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is COc1cc(N(Cc2ccc(Cl)cc2)CC2COC(N)=N2)ccc1F.
What is the InChIKey of 4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is TWOOUHLIEDALEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c1-24-17-8-15(6-7-16(17)20)23(10-14-11-25-18(21)22-14)9-12-2-4-13(19)5-3-12/h2-8,14H,9-11H2,1H3,(H2,21,22).
What are the key properties of 4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 363.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67270530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).