N',N'-bis(2-ethylhexyl)but-2-enediamide

C20H38N2O2 — CID 54455837

IUPACN',N'-bis(2-ethylhexyl)but-2-enediamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)C=CC(N)=O
InChIInChI=1S/C20H38N2O2/c1-5-9-11-17(7-3)15-22(20(24)14-13-19(21)23)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,(H2,21,23)
InChIKeyWYDAYXZKJCNAMX-UHFFFAOYSA-N
MW338.54 g/mol
LogP4.29
Rot. Bonds14

About N',N'-bis(2-ethylhexyl)but-2-enediamide

N',N'-bis(2-ethylhexyl)but-2-enediamide (PubChem CID 54455837) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is N',N'-bis(2-ethylhexyl)but-2-enediamide.

Molecular Properties

Compound NameN',N'-bis(2-ethylhexyl)but-2-enediamide
PubChem CID54455837
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC NameN',N'-bis(2-ethylhexyl)but-2-enediamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)C=CC(N)=O
InChIInChI=1S/C20H38N2O2/c1-5-9-11-17(7-3)15-22(20(24)14-13-19(21)23)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,(H2,21,23)
InChIKeyWYDAYXZKJCNAMX-UHFFFAOYSA-N
XLogP4.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-ethylhexyl)but-2-enediamide?
The IUPAC name of N',N'-bis(2-ethylhexyl)but-2-enediamide (CID 54455837) is N',N'-bis(2-ethylhexyl)but-2-enediamide.
What is the SMILES notation for N',N'-bis(2-ethylhexyl)but-2-enediamide?
The canonical SMILES for N',N'-bis(2-ethylhexyl)but-2-enediamide is CCCCC(CC)CN(CC(CC)CCCC)C(=O)C=CC(N)=O.
What is the InChIKey of N',N'-bis(2-ethylhexyl)but-2-enediamide?
The InChIKey is WYDAYXZKJCNAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O2/c1-5-9-11-17(7-3)15-22(20(24)14-13-19(21)23)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,(H2,21,23).
What are the key properties of N',N'-bis(2-ethylhexyl)but-2-enediamide?
N',N'-bis(2-ethylhexyl)but-2-enediamide has a molecular weight of 338.54 g/mol, XLogP of 4.29, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-ethylhexyl)but-2-enediamide is sourced from PubChem (CID 54455837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).