1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C30H35NO4 — CID 14407121

IUPAC1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H35NO4/c1-23(32)24-14-15-28(29(22-24)34-2)35-21-9-18-31-19-16-27(17-20-31)30(33,25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-15,22,27,33H,9,16-21H2,1-2H3
InChIKeyWGWRMJSTSKBWJG-UHFFFAOYSA-N
MW473.61 g/mol
LogP5.31
Rot. Bonds10

About 1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 14407121) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID14407121
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H35NO4/c1-23(32)24-14-15-28(29(22-24)34-2)35-21-9-18-31-19-16-27(17-20-31)30(33,25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-15,22,27,33H,9,16-21H2,1-2H3
InChIKeyWGWRMJSTSKBWJG-UHFFFAOYSA-N
XLogP5.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 14407121) is 1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is WGWRMJSTSKBWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-23(32)24-14-15-28(29(22-24)34-2)35-21-9-18-31-19-16-27(17-20-31)30(33,25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-15,22,27,33H,9,16-21H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 473.61 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 14407121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).