4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide

C25H30FN3O4 — CID 10049666

IUPAC4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C25H30FN3O4/c1-28(2)25(30)18-5-8-21(23(15-18)31-3)32-14-4-11-29-12-9-17(10-13-29)24-20-7-6-19(26)16-22(20)33-27-24/h5-8,15-17H,4,9-14H2,1-3H3
InChIKeyLCIPVHBFQNHEJP-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.33
Rot. Bonds8

About 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide

4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide (PubChem CID 10049666) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide
PubChem CID10049666
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C25H30FN3O4/c1-28(2)25(30)18-5-8-21(23(15-18)31-3)32-14-4-11-29-12-9-17(10-13-29)24-20-7-6-19(26)16-22(20)33-27-24/h5-8,15-17H,4,9-14H2,1-3H3
InChIKeyLCIPVHBFQNHEJP-UHFFFAOYSA-N
XLogP4.33
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide (CID 10049666) is 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide is COc1cc(C(=O)N(C)C)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide?
The InChIKey is LCIPVHBFQNHEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-28(2)25(30)18-5-8-21(23(15-18)31-3)32-14-4-11-29-12-9-17(10-13-29)24-20-7-6-19(26)16-22(20)33-27-24/h5-8,15-17H,4,9-14H2,1-3H3.
What are the key properties of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide?
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide has a molecular weight of 455.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 10049666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).