N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide

C28H50N4O2 — CID 3276455

IUPACN,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CCCCCCC(=O)NN=C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C28H50N4O2/c1-27(2,3)21-13-17-23(18-14-21)29-31-25(33)11-9-7-8-10-12-26(34)32-30-24-19-15-22(16-20-24)28(4,5)6/h21-22H,7-20H2,1-6H3,(H,31,33)(H,32,34)/b29-23-,30-24-
InChIKeyPAPZBQAKLMLRRI-HONQWNAWSA-N
MW474.73 g/mol
LogP6.74
Rot. Bonds9

About N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide

N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide (PubChem CID 3276455) has the molecular formula C28H50N4O2 and a molecular weight of 474.73 g/mol. Its IUPAC name is N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide.

Molecular Properties

Compound NameN,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide
PubChem CID3276455
Molecular FormulaC28H50N4O2
Molecular Weight474.73 g/mol
Exact Mass474.39
IUPAC NameN,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CCCCCCC(=O)NN=C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C28H50N4O2/c1-27(2,3)21-13-17-23(18-14-21)29-31-25(33)11-9-7-8-10-12-26(34)32-30-24-19-15-22(16-20-24)28(4,5)6/h21-22H,7-20H2,1-6H3,(H,31,33)(H,32,34)/b29-23-,30-24-
InChIKeyPAPZBQAKLMLRRI-HONQWNAWSA-N
XLogP6.74
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3,3-dimethyl-5-oxocyclohexylidene)bicyclo[4.1.0]heptane-7-carbohydrazide
CID 5718789
N'-(4-Methylcyclohexylidene)decanohydrazide
CID 4281495
4-Cyclohexyl-2,3-diazaspiro(4.5)dec-3-en-1-one
CID 312102
N-[(E)-1-cyclohexylethylideneamino]-4-fluorocyclohexane-1-carboxamide
CID 171400387
N-[(Z)-1-(4-fluorocyclohexyl)ethylideneamino]cyclohexanecarboxamide
CID 171400431
N-[(E)-1-(2-fluorocyclohexyl)ethylideneamino]cyclohexanecarboxamide
CID 171400507
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]bicyclo[4.1.0]heptane-7-carboxamide
CID 2834024
2-(1-adamantyl)-N-(cyclododecylideneamino)acetamide
CID 3274070
N'~1~,N'~5~-bis(4-tert-butylcyclohexylidene)pentanedihydrazide
CID 3284195
N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]cyclohexanecarboxamide
CID 5428355
N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]bicyclo[4.1.0]heptane-7-carboxamide
CID 5752723
N'-[(1E)-3,3-dimethyl-5-oxocyclohexylidene]cyclohexanecarbohydrazide
CID 6272008

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide?
The IUPAC name of N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide (CID 3276455) is N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide.
What is the SMILES notation for N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide?
The canonical SMILES for N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide is CC(C)(C)C1CCC(=NNC(=O)CCCCCCC(=O)NN=C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide?
The InChIKey is PAPZBQAKLMLRRI-HONQWNAWSA-N. The full InChI is InChI=1S/C28H50N4O2/c1-27(2,3)21-13-17-23(18-14-21)29-31-25(33)11-9-7-8-10-12-26(34)32-30-24-19-15-22(16-20-24)28(4,5)6/h21-22H,7-20H2,1-6H3,(H,31,33)(H,32,34)/b29-23-,30-24-.
What are the key properties of N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide?
N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide has a molecular weight of 474.73 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(4-tert-butylcyclohexylidene)amino]octanediamide is sourced from PubChem (CID 3276455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).