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

C32H39NO5 — CID 14407126

IUPAC1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1ccc(C(c2ccc(OC)cc2)C2CCN(CCCOc3ccc(C(C)=O)cc3OC)CC2)cc1
InChIInChI=1S/C32H39NO5/c1-23(34)27-10-15-30(31(22-27)37-4)38-21-5-18-33-19-16-26(17-20-33)32(24-6-11-28(35-2)12-7-24)25-8-13-29(36-3)14-9-25/h6-15,22,26,32H,5,16-21H2,1-4H3
InChIKeyUADUJKAMTSHJQS-UHFFFAOYSA-N
MW517.67 g/mol
LogP6.23
Rot. Bonds12

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

1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 14407126) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID14407126
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Name1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1ccc(C(c2ccc(OC)cc2)C2CCN(CCCOc3ccc(C(C)=O)cc3OC)CC2)cc1
InChIInChI=1S/C32H39NO5/c1-23(34)27-10-15-30(31(22-27)37-4)38-21-5-18-33-19-16-26(17-20-33)32(24-6-11-28(35-2)12-7-24)25-8-13-29(36-3)14-9-25/h6-15,22,26,32H,5,16-21H2,1-4H3
InChIKeyUADUJKAMTSHJQS-UHFFFAOYSA-N
XLogP6.23
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.23
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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Related Compounds

1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093862
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 15093874
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride
CID 19772078
1-[4-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 154211827
bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride
CID 173253138
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride
CID 70083400
1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 123826956
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
4-[bis(4-methoxyphenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine
CID 14407109
bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate
CID 57267127
1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15840012

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 14407126) is 1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1ccc(C(c2ccc(OC)cc2)C2CCN(CCCOc3ccc(C(C)=O)cc3OC)CC2)cc1.
What is the InChIKey of 1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is UADUJKAMTSHJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5/c1-23(34)27-10-15-30(31(22-27)37-4)38-21-5-18-33-19-16-26(17-20-33)32(24-6-11-28(35-2)12-7-24)25-8-13-29(36-3)14-9-25/h6-15,22,26,32H,5,16-21H2,1-4H3.
What are the key properties of 1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 517.67 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 14407126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).