3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate

C52H83BrN2O6 — CID 161471208

IUPAC3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate
SMILESCC(C)(C)C1CCC(Oc2cccc(C3CCCN(CCCC(=O)O)C3)c2)CC1.CC(C)(C)C1CCC(Oc2cccc(C3CCCNC3)c2)CC1.CCOC(=O)CCCBr
InChIInChI=1S/C25H39NO3.C21H33NO.C6H11BrO2/c1-25(2,3)21-11-13-22(14-12-21)29-23-9-4-7-19(17-23)20-8-5-15-26(18-20)16-6-10-24(27)28;1-21(2,3)18-9-11-19(12-10-18)23-20-8-4-6-16(14-20)17-7-5-13-22-15-17;1-2-9-6(8)4-3-5-7/h4,7,9,17,20-22H,5-6,8,10-16,18H2,1-3H3,(H,27,28);4,6,8,14,17-19,22H,5,7,9-13,15H2,1-3H3;2-5H2,1H3
InChIKeyWDCKQZDDWDXQAE-UHFFFAOYSA-N
MW912.15 g/mol
LogP12.58
Rot. Bonds14

About 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate

3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate (PubChem CID 161471208) has the molecular formula C52H83BrN2O6 and a molecular weight of 912.15 g/mol. Its IUPAC name is 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate.

Molecular Properties

Compound Name3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate
PubChem CID161471208
Molecular FormulaC52H83BrN2O6
Molecular Weight912.15 g/mol
Exact Mass910.54
IUPAC Name3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate
SMILESCC(C)(C)C1CCC(Oc2cccc(C3CCCN(CCCC(=O)O)C3)c2)CC1.CC(C)(C)C1CCC(Oc2cccc(C3CCCNC3)c2)CC1.CCOC(=O)CCCBr
InChIInChI=1S/C25H39NO3.C21H33NO.C6H11BrO2/c1-25(2,3)21-11-13-22(14-12-21)29-23-9-4-7-19(17-23)20-8-5-15-26(18-20)16-6-10-24(27)28;1-21(2,3)18-9-11-19(12-10-18)23-20-8-4-6-16(14-20)17-7-5-13-22-15-17;1-2-9-6(8)4-3-5-7/h4,7,9,17,20-22H,5-6,8,10-16,18H2,1-3H3,(H,27,28);4,6,8,14,17-19,22H,5,7,9-13,15H2,1-3H3;2-5H2,1H3
InChIKeyWDCKQZDDWDXQAE-UHFFFAOYSA-N
XLogP12.58
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.15
LogP ≤ 512.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate with MolForge

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Related Compounds

4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid
CID 123657572
4-(3-phenylpiperidin-1-yl)butanoic acid
CID 156599277
ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate
CID 90176828
1-methyl-3-(3-piperidin-3-ylphenyl)piperidine
CID 116988809
[3-(1-propylpiperidin-3-yl)phenyl] 2,2-dimethylpropanoate
CID 23045628
[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate
CID 70348607
2-(3-piperidin-3-ylphenoxy)acetic acid
CID 115040761
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
CID 66926766
ethyl 4-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]butanoate
CID 157482882
4-[4-(3-methoxyphenyl)piperidin-1-yl]butanoic acid
CID 119135089
3-(3-pyrrolidin-3-ylphenoxy)propanoic acid
CID 115040765
2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 168867859

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate?
The IUPAC name of 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate (CID 161471208) is 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate.
What is the SMILES notation for 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate?
The canonical SMILES for 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate is CC(C)(C)C1CCC(Oc2cccc(C3CCCN(CCCC(=O)O)C3)c2)CC1.CC(C)(C)C1CCC(Oc2cccc(C3CCCNC3)c2)CC1.CCOC(=O)CCCBr.
What is the InChIKey of 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate?
The InChIKey is WDCKQZDDWDXQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3.C21H33NO.C6H11BrO2/c1-25(2,3)21-11-13-22(14-12-21)29-23-9-4-7-19(17-23)20-8-5-15-26(18-20)16-6-10-24(27)28;1-21(2,3)18-9-11-19(12-10-18)23-20-8-4-6-16(14-20)17-7-5-13-22-15-17;1-2-9-6(8)4-3-5-7/h4,7,9,17,20-22H,5-6,8,10-16,18H2,1-3H3,(H,27,28);4,6,8,14,17-19,22H,5,7,9-13,15H2,1-3H3;2-5H2,1H3.
What are the key properties of 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate?
3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate has a molecular weight of 912.15 g/mol, XLogP of 12.58, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate is sourced from PubChem (CID 161471208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).