3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide

C32H49NO2 — CID 58031341

IUPAC3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide
SMILESCCCCCCCCOc1ccc(NC(=O)CCc2cc(C(C)(C)C)c(C)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C32H49NO2/c1-9-10-11-12-13-14-21-35-27-18-16-26(17-19-27)33-30(34)20-15-25-22-28(31(3,4)5)24(2)29(23-25)32(6,7)8/h16-19,22-23H,9-15,20-21H2,1-8H3,(H,33,34)
InChIKeyOJJPTYGSXNJYCH-UHFFFAOYSA-N
MW479.75 g/mol
LogP8.90
Rot. Bonds12

About 3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide

3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide (PubChem CID 58031341) has the molecular formula C32H49NO2 and a molecular weight of 479.75 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide
PubChem CID58031341
Molecular FormulaC32H49NO2
Molecular Weight479.75 g/mol
Exact Mass479.38
IUPAC Name3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide
SMILESCCCCCCCCOc1ccc(NC(=O)CCc2cc(C(C)(C)C)c(C)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C32H49NO2/c1-9-10-11-12-13-14-21-35-27-18-16-26(17-19-27)33-30(34)20-15-25-22-28(31(3,4)5)24(2)29(23-25)32(6,7)8/h16-19,22-23H,9-15,20-21H2,1-8H3,(H,33,34)
InChIKeyOJJPTYGSXNJYCH-UHFFFAOYSA-N
XLogP8.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-methoxyphenyl)propanamide
CID 59266075
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839712
3-(4-aminophenyl)-N-(4-hexoxyphenyl)propanamide
CID 54795325
N-(4-decoxyphenyl)butanamide
CID 143303175
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
3-(4-chlorophenyl)-N-(4-pentoxyphenyl)propanamide
CID 19220836
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
N-(4-butoxyphenyl)butanamide
CID 4939679
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829263

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide (CID 58031341) is 3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide is CCCCCCCCOc1ccc(NC(=O)CCc2cc(C(C)(C)C)c(C)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide?
The InChIKey is OJJPTYGSXNJYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO2/c1-9-10-11-12-13-14-21-35-27-18-16-26(17-19-27)33-30(34)20-15-25-22-28(31(3,4)5)24(2)29(23-25)32(6,7)8/h16-19,22-23H,9-15,20-21H2,1-8H3,(H,33,34).
What are the key properties of 3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide?
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide has a molecular weight of 479.75 g/mol, XLogP of 8.90, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide is sourced from PubChem (CID 58031341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).