(Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide

C18H36N4O6 — CID 58658731

IUPAC(Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide
SMILESO=C(/C=C\C(=O)NCCCN(CCO)CCO)NCCCN(CCO)CCO
InChIInChI=1S/C18H36N4O6/c23-13-9-21(10-14-24)7-1-5-19-17(27)3-4-18(28)20-6-2-8-22(11-15-25)12-16-26/h3-4,23-26H,1-2,5-16H2,(H,19,27)(H,20,28)/b4-3-
InChIKeyXGKHAGFEDLZKJJ-ARJAWSKDSA-N
MW404.51 g/mol
LogP-2.87
Rot. Bonds18

About (Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide

(Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide (PubChem CID 58658731) has the molecular formula C18H36N4O6 and a molecular weight of 404.51 g/mol. Its IUPAC name is (Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide.

Molecular Properties

Compound Name(Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide
PubChem CID58658731
Molecular FormulaC18H36N4O6
Molecular Weight404.51 g/mol
Exact Mass404.26
IUPAC Name(Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide
SMILESO=C(/C=C\C(=O)NCCCN(CCO)CCO)NCCCN(CCO)CCO
InChIInChI=1S/C18H36N4O6/c23-13-9-21(10-14-24)7-1-5-19-17(27)3-4-18(28)20-6-2-8-22(11-15-25)12-16-26/h3-4,23-26H,1-2,5-16H2,(H,19,27)(H,20,28)/b4-3-
InChIKeyXGKHAGFEDLZKJJ-ARJAWSKDSA-N
XLogP-2.87
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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,N'-Bis(2-hydroxyethyl)-N'-acryloyl-1,3-diaminopropane
CID 131338
N,N'-(2-Hydroxy-1,3-propanediyl)bis(2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide)
CID 3082722
N-{3-[bis(2-hydroxyethyl)amino]propyl}prop-2-enamide
CID 9942587
(E)-N,N'-bis(2-hydroxyethyl)but-2-enediamide
CID 10219859
[3-[Dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 18914827
1-[3-[[3-[3-(2,5-Dioxopyrrol-1-yl)propylamino]-2-hydroxypropyl]amino]propyl]pyrrole-2,5-dione
CID 19438623
Tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium
CID 19591775
(E)-N,N'-bis(2-hydroxypropyl)but-2-enediamide
CID 19962226
N-[3-(diethylamino)-2-hydroxypropyl]prop-2-enamide
CID 20310799
N-(3-amino-2-hydroxypropyl)-3-(2,5-dioxopyrrol-1-yl)-N-[3-(2,5-dioxopyrrol-1-yl)propanoyl]propanamide
CID 22614193
(E)-N',N'-bis(2-hydroxyethyl)but-2-enediamide
CID 24768982
N-[3-(dimethylamino)-2-hydroxypropyl]prop-2-enamide
CID 53728969

Frequently Asked Questions

What is the IUPAC name of (Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide?
The IUPAC name of (Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide (CID 58658731) is (Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide.
What is the SMILES notation for (Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide?
The canonical SMILES for (Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide is O=C(/C=C\C(=O)NCCCN(CCO)CCO)NCCCN(CCO)CCO.
What is the InChIKey of (Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide?
The InChIKey is XGKHAGFEDLZKJJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C18H36N4O6/c23-13-9-21(10-14-24)7-1-5-19-17(27)3-4-18(28)20-6-2-8-22(11-15-25)12-16-26/h3-4,23-26H,1-2,5-16H2,(H,19,27)(H,20,28)/b4-3-.
What are the key properties of (Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide?
(Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide has a molecular weight of 404.51 g/mol, XLogP of -2.87, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N'-bis[3-[bis(2-hydroxyethyl)amino]propyl]but-2-enediamide is sourced from PubChem (CID 58658731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).