3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide

C26H42N2O2 — CID 143274591

IUPAC3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide
SMILESCCCCCC(=O)NC/C=C/CNC(=O)c1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C26H42N2O2/c1-9-10-11-14-23(29)27-15-12-13-16-28-24(30)20-17-21(25(3,4)5)19(2)22(18-20)26(6,7)8/h12-13,17-18H,9-11,14-16H2,1-8H3,(H,27,29)(H,28,30)/b13-12+
InChIKeyJQDVZFYKXZRGNF-OUKQBFOZSA-N
MW414.63 g/mol
LogP5.57
Rot. Bonds9

About 3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide

3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide (PubChem CID 143274591) has the molecular formula C26H42N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide
PubChem CID143274591
Molecular FormulaC26H42N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC Name3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide
SMILESCCCCCC(=O)NC/C=C/CNC(=O)c1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C26H42N2O2/c1-9-10-11-14-23(29)27-15-12-13-16-28-24(30)20-17-21(25(3,4)5)19(2)22(18-20)26(6,7)8/h12-13,17-18H,9-11,14-16H2,1-8H3,(H,27,29)(H,28,30)/b13-12+
InChIKeyJQDVZFYKXZRGNF-OUKQBFOZSA-N
XLogP5.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide
CID 11707131
N,N'-bis[(E)-non-2-enyl]hexanediamide
CID 101279958
N,N'-bis[(E)-hept-2-enyl]hexanediamide
CID 101279945
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide
CID 58031341
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663
N-(3-phenylprop-2-enyl)hexanamide
CID 54485378
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N-(3-tert-butyl-4-hydroxyphenyl)octadecanamide
CID 21290134
N-(3-tert-butyl-4-hydroxyphenyl)nonanamide
CID 21290138
4-(hexanoylamino)-N-propylbenzamide
CID 17218821
3,4-dimethyl-5-(methylsulfamoyl)-N-pentylbenzamide
CID 17476236
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide?
The IUPAC name of 3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide (CID 143274591) is 3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide?
The canonical SMILES for 3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide is CCCCCC(=O)NC/C=C/CNC(=O)c1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide?
The InChIKey is JQDVZFYKXZRGNF-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H42N2O2/c1-9-10-11-14-23(29)27-15-12-13-16-28-24(30)20-17-21(25(3,4)5)19(2)22(18-20)26(6,7)8/h12-13,17-18H,9-11,14-16H2,1-8H3,(H,27,29)(H,28,30)/b13-12+.
What are the key properties of 3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide?
3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide has a molecular weight of 414.63 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide is sourced from PubChem (CID 143274591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).