N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine

C21H25FN2O2 — CID 10043825

IUPACN-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine
SMILESCCOCC(Cc1ccc(F)cc1)Nc1nc2cc(C(C)C)ccc2o1
InChIInChI=1S/C21H25FN2O2/c1-4-25-13-18(11-15-5-8-17(22)9-6-15)23-21-24-19-12-16(14(2)3)7-10-20(19)26-21/h5-10,12,14,18H,4,11,13H2,1-3H3,(H,23,24)
InChIKeyROZMFFTUCCNEFB-UHFFFAOYSA-N
MW356.44 g/mol
LogP5.15
Rot. Bonds8

About N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine

N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine (PubChem CID 10043825) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine
PubChem CID10043825
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC NameN-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine
SMILESCCOCC(Cc1ccc(F)cc1)Nc1nc2cc(C(C)C)ccc2o1
InChIInChI=1S/C21H25FN2O2/c1-4-25-13-18(11-15-5-8-17(22)9-6-15)23-21-24-19-12-16(14(2)3)7-10-20(19)26-21/h5-10,12,14,18H,4,11,13H2,1-3H3,(H,23,24)
InChIKeyROZMFFTUCCNEFB-UHFFFAOYSA-N
XLogP5.15
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine (CID 10043825) is N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine is CCOCC(Cc1ccc(F)cc1)Nc1nc2cc(C(C)C)ccc2o1.
What is the InChIKey of N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The InChIKey is ROZMFFTUCCNEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-4-25-13-18(11-15-5-8-17(22)9-6-15)23-21-24-19-12-16(14(2)3)7-10-20(19)26-21/h5-10,12,14,18H,4,11,13H2,1-3H3,(H,23,24).
What are the key properties of N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine has a molecular weight of 356.44 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethoxy-3-(4-fluorophenyl)propan-2-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 10043825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).