5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide

C32H44N2O6 — CID 177015531

IUPAC5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide
SMILESCc1cc(Oc2c(C)cc(CCC3CCN(C(=O)CCCC(=O)NCCOCCC=O)CC3)cc2C)ccc1O
InChIInChI=1S/C32H44N2O6/c1-23-22-28(10-11-29(23)36)40-32-24(2)20-27(21-25(32)3)9-8-26-12-15-34(16-13-26)31(38)7-4-6-30(37)33-14-19-39-18-5-17-35/h10-11,17,20-22,26,36H,4-9,12-16,18-19H2,1-3H3,(H,33,37)
InChIKeyBKHTXMFCQHNJFZ-UHFFFAOYSA-N
MW552.71 g/mol
LogP5.17
Rot. Bonds15

About 5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide

5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide (PubChem CID 177015531) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is 5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide.

Molecular Properties

Compound Name5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide
PubChem CID177015531
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Name5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide
SMILESCc1cc(Oc2c(C)cc(CCC3CCN(C(=O)CCCC(=O)NCCOCCC=O)CC3)cc2C)ccc1O
InChIInChI=1S/C32H44N2O6/c1-23-22-28(10-11-29(23)36)40-32-24(2)20-27(21-25(32)3)9-8-26-12-15-34(16-13-26)31(38)7-4-6-30(37)33-14-19-39-18-5-17-35/h10-11,17,20-22,26,36H,4-9,12-16,18-19H2,1-3H3,(H,33,37)
InChIKeyBKHTXMFCQHNJFZ-UHFFFAOYSA-N
XLogP5.17
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide?
The IUPAC name of 5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide (CID 177015531) is 5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide.
What is the SMILES notation for 5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide?
The canonical SMILES for 5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide is Cc1cc(Oc2c(C)cc(CCC3CCN(C(=O)CCCC(=O)NCCOCCC=O)CC3)cc2C)ccc1O.
What is the InChIKey of 5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide?
The InChIKey is BKHTXMFCQHNJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-23-22-28(10-11-29(23)36)40-32-24(2)20-27(21-25(32)3)9-8-26-12-15-34(16-13-26)31(38)7-4-6-30(37)33-14-19-39-18-5-17-35/h10-11,17,20-22,26,36H,4-9,12-16,18-19H2,1-3H3,(H,33,37).
What are the key properties of 5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide?
5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide has a molecular weight of 552.71 g/mol, XLogP of 5.17, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]piperidin-1-yl]-5-oxo-N-[2-(3-oxopropoxy)ethyl]pentanamide is sourced from PubChem (CID 177015531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).