1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone

C30H35NO3 — CID 14407119

IUPAC1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H35NO3/c1-23(32)27-14-15-28(29(22-27)33-2)34-21-9-18-31-19-16-26(17-20-31)30(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-15,22,26,30H,9,16-21H2,1-2H3
InChIKeyFYIBDZJGBOZTNV-UHFFFAOYSA-N
MW457.61 g/mol
LogP6.21
Rot. Bonds10

About 1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone (PubChem CID 14407119) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
PubChem CID14407119
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H35NO3/c1-23(32)27-14-15-28(29(22-27)33-2)34-21-9-18-31-19-16-26(17-20-31)30(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-15,22,26,30H,9,16-21H2,1-2H3
InChIKeyFYIBDZJGBOZTNV-UHFFFAOYSA-N
XLogP6.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone (CID 14407119) is 1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is FYIBDZJGBOZTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-23(32)27-14-15-28(29(22-27)33-2)34-21-9-18-31-19-16-26(17-20-31)30(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-15,22,26,30H,9,16-21H2,1-2H3.
What are the key properties of 1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 457.61 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 14407119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).