4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide

C23H27FN3O4+ — CID 23373005

IUPAC4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1OCCC[N+]1(c2noc3cc(F)ccc23)CCCCC1
InChIInChI=1S/C23H26FN3O4/c1-29-21-14-16(22(25)28)6-9-19(21)30-13-5-12-27(10-3-2-4-11-27)23-18-8-7-17(24)15-20(18)31-26-23/h6-9,14-15H,2-5,10-13H2,1H3,(H-,25,28)/p+1
InChIKeyKICJTZPTJRVTCD-UHFFFAOYSA-O
MW428.48 g/mol
LogP4.03
Rot. Bonds8

About 4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide

4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide (PubChem CID 23373005) has the molecular formula C23H27FN3O4+ and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide
PubChem CID23373005
Molecular FormulaC23H27FN3O4+
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1OCCC[N+]1(c2noc3cc(F)ccc23)CCCCC1
InChIInChI=1S/C23H26FN3O4/c1-29-21-14-16(22(25)28)6-9-19(21)30-13-5-12-27(10-3-2-4-11-27)23-18-8-7-17(24)15-20(18)31-26-23/h6-9,14-15H,2-5,10-13H2,1H3,(H-,25,28)/p+1
InChIKeyKICJTZPTJRVTCD-UHFFFAOYSA-O
XLogP4.03
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone
CID 171381584
4-butoxy-3-methoxybenzamide
CID 47102628
4-(2-amino-5-fluorophenoxy)-3-methoxybenzamide
CID 62376981
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol
CID 131668148
(E)-but-2-enedioic acid;1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 67167479
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(trideuterio(113C)methoxy)benzoic acid
CID 163322098
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;2-hydroxybenzoic acid
CID 69086261
1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10320252
4-methoxy-3-pentoxybenzamide
CID 82041442
4-(2-amino-2-oxoethoxy)-3-methoxybenzamide
CID 47120011
N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide
CID 10343244
4-(4-amino-2,6-difluorophenoxy)-3-methoxybenzamide
CID 61015827

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide?
The IUPAC name of 4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide (CID 23373005) is 4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide.
What is the SMILES notation for 4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide?
The canonical SMILES for 4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide is COc1cc(C(N)=O)ccc1OCCC[N+]1(c2noc3cc(F)ccc23)CCCCC1.
What is the InChIKey of 4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide?
The InChIKey is KICJTZPTJRVTCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26FN3O4/c1-29-21-14-16(22(25)28)6-9-19(21)30-13-5-12-27(10-3-2-4-11-27)23-18-8-7-17(24)15-20(18)31-26-23/h6-9,14-15H,2-5,10-13H2,1H3,(H-,25,28)/p+1.
What are the key properties of 4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide?
4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide has a molecular weight of 428.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide is sourced from PubChem (CID 23373005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).