N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide

C36H47NO3 — CID 153374591

IUPACN-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide
SMILESO=C(CCC1CCCCC1)NCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIInChI=1S/C36H47NO3/c38-32-13-9-28(10-14-32)35(36-30-21-26-20-27(23-30)24-31(36)22-26)29-11-15-33(16-12-29)40-19-5-4-18-37-34(39)17-8-25-6-2-1-3-7-25/h9-16,25-27,30-31,38H,1-8,17-24H2,(H,37,39)/b36-35-
InChIKeyWPEIMDCKTBVYKE-KXYMVQBMSA-N
MW541.78 g/mol
LogP8.29
Rot. Bonds11

About N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide

N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide (PubChem CID 153374591) has the molecular formula C36H47NO3 and a molecular weight of 541.78 g/mol. Its IUPAC name is N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide
PubChem CID153374591
Molecular FormulaC36H47NO3
Molecular Weight541.78 g/mol
Exact Mass541.36
IUPAC NameN-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide
SMILESO=C(CCC1CCCCC1)NCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIInChI=1S/C36H47NO3/c38-32-13-9-28(10-14-32)35(36-30-21-26-20-27(23-30)24-31(36)22-26)29-11-15-33(16-12-29)40-19-5-4-18-37-34(39)17-8-25-6-2-1-3-7-25/h9-16,25-27,30-31,38H,1-8,17-24H2,(H,37,39)/b36-35-
InChIKeyWPEIMDCKTBVYKE-KXYMVQBMSA-N
XLogP8.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 58.29
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-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide
CID 172555991
4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol
CID 160816106
4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid
CID 46206807
N-[(4-butoxyphenyl)methyl]-3-cyclohexylpropanamide
CID 73253877
3-cyclopentyl-N-[7-(3-cyclopentylpropanoylamino)heptyl]propanamide
CID 5183874
1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium
CID 155789964
3-(4-aminophenoxy)-N-(2-cyclopentylethyl)propanamide
CID 61102913
3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide
CID 4934904
2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol
CID 155789979
N-(3-phenoxypropyl)-3-piperidin-4-ylpropanamide
CID 62378766
[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol diiodide
CID 161028333
3-cyclohexyl-N-undecylpropanamide
CID 5146202

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide?
The IUPAC name of N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide (CID 153374591) is N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide?
The canonical SMILES for N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide is O=C(CCC1CCCCC1)NCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1.
What is the InChIKey of N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide?
The InChIKey is WPEIMDCKTBVYKE-KXYMVQBMSA-N. The full InChI is InChI=1S/C36H47NO3/c38-32-13-9-28(10-14-32)35(36-30-21-26-20-27(23-30)24-31(36)22-26)29-11-15-33(16-12-29)40-19-5-4-18-37-34(39)17-8-25-6-2-1-3-7-25/h9-16,25-27,30-31,38H,1-8,17-24H2,(H,37,39)/b36-35-.
What are the key properties of N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide?
N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide has a molecular weight of 541.78 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 153374591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).