3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate

C46H68N2O6 — CID 158967288

IUPAC3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate
SMILESCCC1CCC(Oc2ccc(C3CCN(CCC(=O)O)CC3)cc2)CC1.CCOC(=O)CCN1CC=C(c2ccc(OC3CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C24H35NO3.C22H33NO3/c1-3-19-5-9-22(10-6-19)28-23-11-7-20(8-12-23)21-13-16-25(17-14-21)18-15-24(26)27-4-2;1-2-17-3-7-20(8-4-17)26-21-9-5-18(6-10-21)19-11-14-23(15-12-19)16-13-22(24)25/h7-8,11-13,19,22H,3-6,9-10,14-18H2,1-2H3;5-6,9-10,17,19-20H,2-4,7-8,11-16H2,1H3,(H,24,25)
InChIKeyJNJDFUHEYVUKEH-UHFFFAOYSA-N
MW745.06 g/mol
LogP9.76
Rot. Bonds15

About 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate

3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate (PubChem CID 158967288) has the molecular formula C46H68N2O6 and a molecular weight of 745.06 g/mol. Its IUPAC name is 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate.

Molecular Properties

Compound Name3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate
PubChem CID158967288
Molecular FormulaC46H68N2O6
Molecular Weight745.06 g/mol
Exact Mass744.51
IUPAC Name3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate
SMILESCCC1CCC(Oc2ccc(C3CCN(CCC(=O)O)CC3)cc2)CC1.CCOC(=O)CCN1CC=C(c2ccc(OC3CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C24H35NO3.C22H33NO3/c1-3-19-5-9-22(10-6-19)28-23-11-7-20(8-12-23)21-13-16-25(17-14-21)18-15-24(26)27-4-2;1-2-17-3-7-20(8-4-17)26-21-9-5-18(6-10-21)19-11-14-23(15-12-19)16-13-22(24)25/h7-8,11-13,19,22H,3-6,9-10,14-18H2,1-2H3;5-6,9-10,17,19-20H,2-4,7-8,11-16H2,1H3,(H,24,25)
InChIKeyJNJDFUHEYVUKEH-UHFFFAOYSA-N
XLogP9.76
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.06
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate with MolForge

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Related Compounds

ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate
CID 90183888
1-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]nona-7,8-dien-3-one
CID 123148726
ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate
CID 90176902
ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride
CID 67373658
4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanoic acid
CID 159240821
ethyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 43365504
2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid
CID 90182787
ethyl 3-(4-benzhydrylpiperidin-1-yl)propanoate;methane
CID 158654311
4-(4-phenoxypiperidin-1-yl)butanoic acid
CID 119134907
3-(4-ethylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62613813
[4-(4-ethylcyclohexyl)phenyl] butanoate
CID 172759625
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The IUPAC name of 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate (CID 158967288) is 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate.
What is the SMILES notation for 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The canonical SMILES for 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate is CCC1CCC(Oc2ccc(C3CCN(CCC(=O)O)CC3)cc2)CC1.CCOC(=O)CCN1CC=C(c2ccc(OC3CCC(CC)CC3)cc2)CC1.
What is the InChIKey of 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The InChIKey is JNJDFUHEYVUKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3.C22H33NO3/c1-3-19-5-9-22(10-6-19)28-23-11-7-20(8-12-23)21-13-16-25(17-14-21)18-15-24(26)27-4-2;1-2-17-3-7-20(8-4-17)26-21-9-5-18(6-10-21)19-11-14-23(15-12-19)16-13-22(24)25/h7-8,11-13,19,22H,3-6,9-10,14-18H2,1-2H3;5-6,9-10,17,19-20H,2-4,7-8,11-16H2,1H3,(H,24,25).
What are the key properties of 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate?
3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate has a molecular weight of 745.06 g/mol, XLogP of 9.76, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate is sourced from PubChem (CID 158967288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).