(E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide

C35H68N2O2 — CID 21053692

IUPAC(E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)/C=C/C(=O)N(CC(CC)CCCC)CC(CC)C(C)C
InChIInChI=1S/C35H68N2O2/c1-10-17-20-30(13-4)25-36(26-31(14-5)21-18-11-2)34(38)23-24-35(39)37(28-33(16-7)29(8)9)27-32(15-6)22-19-12-3/h23-24,29-33H,10-22,25-28H2,1-9H3/b24-23+
InChIKeyCFXDRPOPFAWGKZ-WCWDXBQESA-N
MW548.94 g/mol
LogP9.53
Rot. Bonds24

About (E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide

(E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide (PubChem CID 21053692) has the molecular formula C35H68N2O2 and a molecular weight of 548.94 g/mol. Its IUPAC name is (E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide
PubChem CID21053692
Molecular FormulaC35H68N2O2
Molecular Weight548.94 g/mol
Exact Mass548.53
IUPAC Name(E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)/C=C/C(=O)N(CC(CC)CCCC)CC(CC)C(C)C
InChIInChI=1S/C35H68N2O2/c1-10-17-20-30(13-4)25-36(26-31(14-5)21-18-11-2)34(38)23-24-35(39)37(28-33(16-7)29(8)9)27-32(15-6)22-19-12-3/h23-24,29-33H,10-22,25-28H2,1-9H3/b24-23+
InChIKeyCFXDRPOPFAWGKZ-WCWDXBQESA-N
XLogP9.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 59.53
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

bis(2-ethylhexyl)carbamothioic S-acid
CID 25087104
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CID 129361637
2,2-diethyl-N,N,N',N'-tetrakis(2-ethylhexyl)propanediamide
CID 20752249
N,N-bis[(2R)-2-ethylhexyl]-2-[2-[[(2S)-2-ethylhexyl]-[(2R)-2-ethylhexyl]amino]-2-oxoethoxy]acetamide
CID 125400279
N-(2-ethylhexyl)-N-methylprop-2-enamide
CID 150337538
[(E)-2-[carboxy(2-ethylhexyl)amino]ethenyl]-(2-ethylhexyl)carbamic acid
CID 21150840
2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid
CID 138501386
1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
tetrakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum(4+)
CID 14251989
hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum
CID 18173000
2-[2-[bis(2-ethylhexyl)amino]-2-sulfanylideneethoxy]acetamide
CID 175930212

Frequently Asked Questions

What is the IUPAC name of (E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide?
The IUPAC name of (E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide (CID 21053692) is (E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide.
What is the SMILES notation for (E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide?
The canonical SMILES for (E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide is CCCCC(CC)CN(CC(CC)CCCC)C(=O)/C=C/C(=O)N(CC(CC)CCCC)CC(CC)C(C)C.
What is the InChIKey of (E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide?
The InChIKey is CFXDRPOPFAWGKZ-WCWDXBQESA-N. The full InChI is InChI=1S/C35H68N2O2/c1-10-17-20-30(13-4)25-36(26-31(14-5)21-18-11-2)34(38)23-24-35(39)37(28-33(16-7)29(8)9)27-32(15-6)22-19-12-3/h23-24,29-33H,10-22,25-28H2,1-9H3/b24-23+.
What are the key properties of (E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide?
(E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide has a molecular weight of 548.94 g/mol, XLogP of 9.53, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide is sourced from PubChem (CID 21053692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).