N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide

C32H51NO3 — CID 118710965

IUPACN-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide
SMILESCCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C32H51NO3/c1-2-3-10-13-25-19-29(34)21-30(20-25)36-15-12-9-7-5-4-6-8-11-14-31(35)33-32-22-26-16-27(23-32)18-28(17-26)24-32/h19-21,26-28,34H,2-18,22-24H2,1H3,(H,33,35)
InChIKeyMZJRFMCSGQQDRR-UHFFFAOYSA-N
MW497.76 g/mol
LogP8.10
Rot. Bonds17

About N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide

N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide (PubChem CID 118710965) has the molecular formula C32H51NO3 and a molecular weight of 497.76 g/mol. Its IUPAC name is N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide
PubChem CID118710965
Molecular FormulaC32H51NO3
Molecular Weight497.76 g/mol
Exact Mass497.39
IUPAC NameN-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide
SMILESCCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C32H51NO3/c1-2-3-10-13-25-19-29(34)21-30(20-25)36-15-12-9-7-5-4-6-8-11-14-31(35)33-32-22-26-16-27(23-32)18-28(17-26)24-32/h19-21,26-28,34H,2-18,22-24H2,1H3,(H,33,35)
InChIKeyMZJRFMCSGQQDRR-UHFFFAOYSA-N
XLogP8.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-16-(3-hydroxy-5-pentylphenoxy)hexadecanamide
CID 11605290
N-cyclopropyl-11-(3-hydroxy-5-pentylphenoxy)undecanamide
CID 11654304
6-(3-hydroxy-5-pentylphenoxy)-N-(4-hydroxyphenyl)hexanamide
CID 11494742
8-(3-hydroxy-5-pentylphenoxy)-N-[(2R)-1-hydroxypropan-2-yl]octanamide
CID 118710952
N-(1-adamantyl)nonanamide
CID 4685611
cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid
CID 69037430
3-ethoxy-5-octadecylphenol
CID 118876083
3-(hydroxymethyl)-5-octoxyphenol
CID 59029723
5-[3-[5-oxo-5-(pentylamino)pentoxy]-5-propylphenoxy]-N-pentylpentanamide
CID 90738357
N-(1-adamantyl)-3,4-dipentoxybenzamide
CID 44759498
3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
CID 22559423
1-butyl-3,5-diheptoxybenzene
CID 91325989

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide?
The IUPAC name of N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide (CID 118710965) is N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide.
What is the SMILES notation for N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide?
The canonical SMILES for N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide is CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide?
The InChIKey is MZJRFMCSGQQDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO3/c1-2-3-10-13-25-19-29(34)21-30(20-25)36-15-12-9-7-5-4-6-8-11-14-31(35)33-32-22-26-16-27(23-32)18-28(17-26)24-32/h19-21,26-28,34H,2-18,22-24H2,1H3,(H,33,35).
What are the key properties of N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide?
N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide has a molecular weight of 497.76 g/mol, XLogP of 8.10, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-11-(3-hydroxy-5-pentylphenoxy)undecanamide is sourced from PubChem (CID 118710965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).