1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C32H39NO3 — CID 14407127

IUPAC1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(C)cc2)c2ccc(C)cc2)CC1
InChIInChI=1S/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3
InChIKeyDTYSYXOVYCUFES-UHFFFAOYSA-N
MW485.67 g/mol
LogP6.83
Rot. Bonds10

About 1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 14407127) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is 1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID14407127
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Name1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(C)cc2)c2ccc(C)cc2)CC1
InChIInChI=1S/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3
InChIKeyDTYSYXOVYCUFES-UHFFFAOYSA-N
XLogP6.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 14407127) is 1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(C)cc2)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is DTYSYXOVYCUFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3.
What are the key properties of 1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 485.67 g/mol, XLogP of 6.83, 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-[bis(4-methylphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 14407127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).