N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide

C33H55N3O4 — CID 178135494

IUPACN-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(C)(C)OCC(C)(C)Oc1ccc(-c2nnc(C)o2)cc1
InChIInChI=1S/C33H55N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(37)34-25-32(3,4)38-26-33(5,6)40-29-23-21-28(22-24-29)31-36-35-27(2)39-31/h21-24H,7-20,25-26H2,1-6H3,(H,34,37)
InChIKeyPXMARMIAUCOOFT-UHFFFAOYSA-N
MW557.82 g/mol
LogP8.60
Rot. Bonds22

About N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide

N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide (PubChem CID 178135494) has the molecular formula C33H55N3O4 and a molecular weight of 557.82 g/mol. Its IUPAC name is N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide.

Molecular Properties

Compound NameN-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide
PubChem CID178135494
Molecular FormulaC33H55N3O4
Molecular Weight557.82 g/mol
Exact Mass557.42
IUPAC NameN-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(C)(C)OCC(C)(C)Oc1ccc(-c2nnc(C)o2)cc1
InChIInChI=1S/C33H55N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(37)34-25-32(3,4)38-26-33(5,6)40-29-23-21-28(22-24-29)31-36-35-27(2)39-31/h21-24H,7-20,25-26H2,1-6H3,(H,34,37)
InChIKeyPXMARMIAUCOOFT-UHFFFAOYSA-N
XLogP8.60
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide
CID 170012831
N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide
CID 178135421
methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 100913695
N-butyl-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110335010
N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide
CID 5147569
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 123137007
N-(3-amino-2,2-dimethyl-3-oxopropyl)hexanamide
CID 141198616
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 111912208
4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propylaniline
CID 165056405

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide?
The IUPAC name of N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide (CID 178135494) is N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide.
What is the SMILES notation for N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide?
The canonical SMILES for N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC(C)(C)OCC(C)(C)Oc1ccc(-c2nnc(C)o2)cc1.
What is the InChIKey of N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide?
The InChIKey is PXMARMIAUCOOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(37)34-25-32(3,4)38-26-33(5,6)40-29-23-21-28(22-24-29)31-36-35-27(2)39-31/h21-24H,7-20,25-26H2,1-6H3,(H,34,37).
What are the key properties of N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide?
N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide has a molecular weight of 557.82 g/mol, XLogP of 8.60, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide is sourced from PubChem (CID 178135494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).