2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide

C18H22FN3O3 — CID 75420192

IUPAC2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(NCc2noc3c2CCCC3)c(F)c1
InChIInChI=1S/C18H22FN3O3/c1-22(2)18(23)11-24-12-7-8-15(14(19)9-12)20-10-16-13-5-3-4-6-17(13)25-21-16/h7-9,20H,3-6,10-11H2,1-2H3
InChIKeyGPICJNRGMXZVRF-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.77
Rot. Bonds6

About 2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide

2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide (PubChem CID 75420192) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide
PubChem CID75420192
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(NCc2noc3c2CCCC3)c(F)c1
InChIInChI=1S/C18H22FN3O3/c1-22(2)18(23)11-24-12-7-8-15(14(19)9-12)20-10-16-13-5-3-4-6-17(13)25-21-16/h7-9,20H,3-6,10-11H2,1-2H3
InChIKeyGPICJNRGMXZVRF-UHFFFAOYSA-N
XLogP2.77
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide (CID 75420192) is 2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc(NCc2noc3c2CCCC3)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide?
The InChIKey is GPICJNRGMXZVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-22(2)18(23)11-24-12-7-8-15(14(19)9-12)20-10-16-13-5-3-4-6-17(13)25-21-16/h7-9,20H,3-6,10-11H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide?
2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide has a molecular weight of 347.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 75420192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).