azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone

C17H25NO4 — CID 26650

IUPACazocan-1-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC
InChIInChI=1S/C17H25NO4/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3
InChIKeyWZSDNEJJUSYNSG-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.12
Rot. Bonds4

About azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone

azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 26650) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(3,4,5-trimethoxyphenyl)methanone
PubChem CID26650
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameazocan-1-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC
InChIInChI=1S/C17H25NO4/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3
InChIKeyWZSDNEJJUSYNSG-UHFFFAOYSA-N
XLogP3.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone (CID 26650) is azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC.
What is the InChIKey of azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is WZSDNEJJUSYNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3.
What are the key properties of azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone?
azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 307.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 26650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).