(E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide

C36H70N2O2 — CID 20752274

IUPAC(E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)/C=C/C(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C36H70N2O2/c1-9-17-21-31(13-5)27-37(28-32(14-6)22-18-10-2)35(39)25-26-36(40)38(29-33(15-7)23-19-11-3)30-34(16-8)24-20-12-4/h25-26,31-34H,9-24,27-30H2,1-8H3/b26-25+
InChIKeyFVKWNFMDAQPBAH-OCEACIFDSA-N
MW562.97 g/mol
LogP10.07
Rot. Bonds26

About (E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide

(E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide (PubChem CID 20752274) has the molecular formula C36H70N2O2 and a molecular weight of 562.97 g/mol. Its IUPAC name is (E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide
PubChem CID20752274
Molecular FormulaC36H70N2O2
Molecular Weight562.97 g/mol
Exact Mass562.54
IUPAC Name(E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)/C=C/C(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C36H70N2O2/c1-9-17-21-31(13-5)27-37(28-32(14-6)22-18-10-2)35(39)25-26-36(40)38(29-33(15-7)23-19-11-3)30-34(16-8)24-20-12-4/h25-26,31-34H,9-24,27-30H2,1-8H3/b26-25+
InChIKeyFVKWNFMDAQPBAH-OCEACIFDSA-N
XLogP10.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrole-2,5-dione, 1,1'-(2,2,4-trimethyl-1,6-hexanediyl)bis-
CID 170261
N-(2-decyltetradecyl)-maleimide
CID 129839852
But-2-enamide, N,N-bis(2-ethylhexyl)-3-methyl-
CID 532945
1-[6-(2,5-Dioxoazolinyl)-2,4,4-trimethylhexyl]azoline-2,5-dione
CID 4989370
Fumaric acid, diamide, N,N,N',N'-tetrahexyl-
CID 91739801
N,N-bis(11-methyldodecyl)prop-2-enamide
CID 14475775
N-ethyl-N-(2-ethylhexyl)prop-2-enamide
CID 19783550
N,N-bis(5-methylhexyl)prop-2-enamide
CID 19792321
1-[9-(2,5-Dioxopyrrol-1-yl)-4,6-diethylnonyl]pyrrole-2,5-dione
CID 20142186
(E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide
CID 21053692
1-[20-(2,5-Dioxopyrrol-1-yl)-10,11-dioctylicosyl]pyrrole-2,5-dione
CID 21966839
1-(2-Ethylhexyl)pyrrole-2,5-dione
CID 22323213

Frequently Asked Questions

What is the IUPAC name of (E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide?
The IUPAC name of (E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide (CID 20752274) is (E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide.
What is the SMILES notation for (E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide?
The canonical SMILES for (E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide is CCCCC(CC)CN(CC(CC)CCCC)C(=O)/C=C/C(=O)N(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of (E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide?
The InChIKey is FVKWNFMDAQPBAH-OCEACIFDSA-N. The full InChI is InChI=1S/C36H70N2O2/c1-9-17-21-31(13-5)27-37(28-32(14-6)22-18-10-2)35(39)25-26-36(40)38(29-33(15-7)23-19-11-3)30-34(16-8)24-20-12-4/h25-26,31-34H,9-24,27-30H2,1-8H3/b26-25+.
What are the key properties of (E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide?
(E)-N,N,N',N'-tetrakis(2-ethylhexyl)but-2-enediamide has a molecular weight of 562.97 g/mol, XLogP of 10.07, 26 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'-tetrakis(2-ethylhexyl)but-2-enediamide is sourced from PubChem (CID 20752274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).