(E)-N,N,N',N'-tetrahexylbut-2-enediamide

C28H54N2O2 — CID 91739801

IUPAC(E)-N,N,N',N'-tetrahexylbut-2-enediamide
SMILESCCCCCCN(CCCCCC)C(=O)/C=C/C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C28H54N2O2/c1-5-9-13-17-23-29(24-18-14-10-6-2)27(31)21-22-28(32)30(25-19-15-11-7-3)26-20-16-12-8-4/h21-22H,5-20,23-26H2,1-4H3/b22-21+
InChIKeyHFXCWUPCGNFCIG-QURGRASLSA-N
MW450.75 g/mol
LogP7.52
Rot. Bonds22

About (E)-N,N,N',N'-tetrahexylbut-2-enediamide

(E)-N,N,N',N'-tetrahexylbut-2-enediamide (PubChem CID 91739801) has the molecular formula C28H54N2O2 and a molecular weight of 450.75 g/mol. Its IUPAC name is (E)-N,N,N',N'-tetrahexylbut-2-enediamide.

Molecular Properties

Compound Name(E)-N,N,N',N'-tetrahexylbut-2-enediamide
PubChem CID91739801
Molecular FormulaC28H54N2O2
Molecular Weight450.75 g/mol
Exact Mass450.42
IUPAC Name(E)-N,N,N',N'-tetrahexylbut-2-enediamide
SMILESCCCCCCN(CCCCCC)C(=O)/C=C/C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C28H54N2O2/c1-5-9-13-17-23-29(24-18-14-10-6-2)27(31)21-22-28(32)30(25-19-15-11-7-3)26-20-16-12-8-4/h21-22H,5-20,23-26H2,1-4H3/b22-21+
InChIKeyHFXCWUPCGNFCIG-QURGRASLSA-N
XLogP7.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
CID 88519286
(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
CID 18527110
heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate
CID 91739942
2-oxo-N,N-dipentylacetamide
CID 173270633
N,N-dibutylpent-2-enamide
CID 154390041
N,N,N',N'-tetrahexyloxamide
CID 6424911
N,N-di(icosyl)acetamide
CID 57063838
N-heptadecyl-N-tridecylacetamide
CID 172567567
N,N-di(pentadecyl)acetamide
CID 174726671
hexyl(octadecyl)carbamic acid
CID 87702094
N,N-dioctyl-4,4,4-triphenylbut-2-enamide
CID 67077012
3-(2,6-dichlorophenyl)-N,N-dihexylprop-2-enamide
CID 4626458

Frequently Asked Questions

What is the IUPAC name of (E)-N,N,N',N'-tetrahexylbut-2-enediamide?
The IUPAC name of (E)-N,N,N',N'-tetrahexylbut-2-enediamide (CID 91739801) is (E)-N,N,N',N'-tetrahexylbut-2-enediamide.
What is the SMILES notation for (E)-N,N,N',N'-tetrahexylbut-2-enediamide?
The canonical SMILES for (E)-N,N,N',N'-tetrahexylbut-2-enediamide is CCCCCCN(CCCCCC)C(=O)/C=C/C(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of (E)-N,N,N',N'-tetrahexylbut-2-enediamide?
The InChIKey is HFXCWUPCGNFCIG-QURGRASLSA-N. The full InChI is InChI=1S/C28H54N2O2/c1-5-9-13-17-23-29(24-18-14-10-6-2)27(31)21-22-28(32)30(25-19-15-11-7-3)26-20-16-12-8-4/h21-22H,5-20,23-26H2,1-4H3/b22-21+.
What are the key properties of (E)-N,N,N',N'-tetrahexylbut-2-enediamide?
(E)-N,N,N',N'-tetrahexylbut-2-enediamide has a molecular weight of 450.75 g/mol, XLogP of 7.52, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N,N',N'-tetrahexylbut-2-enediamide is sourced from PubChem (CID 91739801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).