1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone

C26H34BrNO4 — CID 143844113

IUPAC1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone
SMILESCOCCOc1cc(CC2CCN(CCc3ccc(OC)c(C(C)=O)c3)CC2)ccc1Br
InChIInChI=1S/C26H34BrNO4/c1-19(29)23-17-20(5-7-25(23)31-3)8-11-28-12-9-21(10-13-28)16-22-4-6-24(27)26(18-22)32-15-14-30-2/h4-7,17-18,21H,8-16H2,1-3H3
InChIKeyCZWVBRCFOVKPBH-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.18
Rot. Bonds11

About 1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone

1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone (PubChem CID 143844113) has the molecular formula C26H34BrNO4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone
PubChem CID143844113
Molecular FormulaC26H34BrNO4
Molecular Weight504.47 g/mol
Exact Mass503.17
IUPAC Name1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone
SMILESCOCCOc1cc(CC2CCN(CCc3ccc(OC)c(C(C)=O)c3)CC2)ccc1Br
InChIInChI=1S/C26H34BrNO4/c1-19(29)23-17-20(5-7-25(23)31-3)8-11-28-12-9-21(10-13-28)16-22-4-6-24(27)26(18-22)32-15-14-30-2/h4-7,17-18,21H,8-16H2,1-3H3
InChIKeyCZWVBRCFOVKPBH-UHFFFAOYSA-N
XLogP5.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one;bis(butanedioic acid)
CID 161414040
[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174672498
6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one
CID 50914391
5-(cyclohexylmethyl)-2-methoxybenzoic acid
CID 162393610
7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 174672494
4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid
CID 66999625
1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
CID 2977850
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
1-[2-(3-ethyl-4-methoxyphenyl)ethyl]piperidin-4-amine
CID 95468648
2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride
CID 161279267
2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one
CID 110628517

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone (CID 143844113) is 1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone is COCCOc1cc(CC2CCN(CCc3ccc(OC)c(C(C)=O)c3)CC2)ccc1Br.
What is the InChIKey of 1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone?
The InChIKey is CZWVBRCFOVKPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrNO4/c1-19(29)23-17-20(5-7-25(23)31-3)8-11-28-12-9-21(10-13-28)16-22-4-6-24(27)26(18-22)32-15-14-30-2/h4-7,17-18,21H,8-16H2,1-3H3.
What are the key properties of 1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone?
1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone has a molecular weight of 504.47 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone is sourced from PubChem (CID 143844113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).