(Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide

C26H44N4O2 — CID 18529268

IUPAC(Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide
SMILESCCCCCCCCCCCCCCCCNC(=O)/C=C\C(=O)N(CCC#N)CCC#N
InChIInChI=1S/C26H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-29-25(31)18-19-26(32)30(23-16-20-27)24-17-21-28/h18-19H,2-17,22-24H2,1H3,(H,29,31)/b19-18-
InChIKeyKOUCFECHLDMUIB-HNENSFHCSA-N
MW444.66 g/mol
LogP5.80
Rot. Bonds21

About (Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide

(Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide (PubChem CID 18529268) has the molecular formula C26H44N4O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is (Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide.

Molecular Properties

Compound Name(Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide
PubChem CID18529268
Molecular FormulaC26H44N4O2
Molecular Weight444.66 g/mol
Exact Mass444.35
IUPAC Name(Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide
SMILESCCCCCCCCCCCCCCCCNC(=O)/C=C\C(=O)N(CCC#N)CCC#N
InChIInChI=1S/C26H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-29-25(31)18-19-26(32)30(23-16-20-27)24-17-21-28/h18-19H,2-17,22-24H2,1H3,(H,29,31)/b19-18-
InChIKeyKOUCFECHLDMUIB-HNENSFHCSA-N
XLogP5.80
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-hexylbut-2-enediamide
CID 154301502
(Z)-N'-decylbut-2-enediamide
CID 87339219
(2E,4E)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 101160253
(2Z,4Z)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 102438927
(E)-N,N,N',N'-tetrahexylbut-2-enediamide
CID 91739801
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide
CID 101100760
N-(4-cyanobutyl)octanamide
CID 63284822
N-hexyl-4-iminopent-2-enamide
CID 123662070
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
N,N-bis(2-cyanoethyl)dodecanamide
CID 3396127
N-(2-cyanoethyl)-N-ethylheptanamide
CID 115610951

Frequently Asked Questions

What is the IUPAC name of (Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide?
The IUPAC name of (Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide (CID 18529268) is (Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide.
What is the SMILES notation for (Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide?
The canonical SMILES for (Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide is CCCCCCCCCCCCCCCCNC(=O)/C=C\C(=O)N(CCC#N)CCC#N.
What is the InChIKey of (Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide?
The InChIKey is KOUCFECHLDMUIB-HNENSFHCSA-N. The full InChI is InChI=1S/C26H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-29-25(31)18-19-26(32)30(23-16-20-27)24-17-21-28/h18-19H,2-17,22-24H2,1H3,(H,29,31)/b19-18-.
What are the key properties of (Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide?
(Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide has a molecular weight of 444.66 g/mol, XLogP of 5.80, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide is sourced from PubChem (CID 18529268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).