4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one

C18H35N3O6 — CID 164540751

IUPAC4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one
SMILESCCCC(O)COCCOCC(/C=N/CCOCCOCCC(C)=O)=N/N
InChIInChI=1S/C18H35N3O6/c1-3-4-18(23)15-27-12-11-26-14-17(21-19)13-20-6-8-25-10-9-24-7-5-16(2)22/h13,18,23H,3-12,14-15,19H2,1-2H3/b20-13+,21-17+
InChIKeyXMHBAFOEFYHUHH-YHHVCGRHSA-N
MW389.49 g/mol
LogP0.58
Rot. Bonds19

About 4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one

4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one (PubChem CID 164540751) has the molecular formula C18H35N3O6 and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one.

Molecular Properties

Compound Name4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one
PubChem CID164540751
Molecular FormulaC18H35N3O6
Molecular Weight389.49 g/mol
Exact Mass389.25
IUPAC Name4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one
SMILESCCCC(O)COCCOCC(/C=N/CCOCCOCCC(C)=O)=N/N
InChIInChI=1S/C18H35N3O6/c1-3-4-18(23)15-27-12-11-26-14-17(21-19)13-20-6-8-25-10-9-24-7-5-16(2)22/h13,18,23H,3-12,14-15,19H2,1-2H3/b20-13+,21-17+
InChIKeyXMHBAFOEFYHUHH-YHHVCGRHSA-N
XLogP0.58
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;(Z)-3-[6-[[(2E)-2-hydrazinylidene-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propylidene]amino]hexylimino]-2-methylprop-1-en-1-amine
CID 166558266
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170718887
4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]butan-2-one
CID 59109167
3-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]propanoic acid
CID 163504647
N-[4-[[(2E)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]butyl]-2,2-dimethylpropanamide
CID 171587024
(2-hydroxy-4-propoxybutyl) acetate
CID 121280529
5-hydroxyoctan-2-one
CID 54022064
4-[2-(2-ethoxyethoxy)ethoxy]butan-2-one
CID 90132734
1-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]butan-2-ol
CID 12645981
6-[2,3-dihydroxyhexyl-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4,5-dihydroxyhexanoic acid
CID 167299643
4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butan-2-one
CID 170113917
1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate
CID 141044787

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one?
The IUPAC name of 4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one (CID 164540751) is 4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one.
What is the SMILES notation for 4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one?
The canonical SMILES for 4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one is CCCC(O)COCCOCC(/C=N/CCOCCOCCC(C)=O)=N/N.
What is the InChIKey of 4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one?
The InChIKey is XMHBAFOEFYHUHH-YHHVCGRHSA-N. The full InChI is InChI=1S/C18H35N3O6/c1-3-4-18(23)15-27-12-11-26-14-17(21-19)13-20-6-8-25-10-9-24-7-5-16(2)22/h13,18,23H,3-12,14-15,19H2,1-2H3/b20-13+,21-17+.
What are the key properties of 4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one?
4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one has a molecular weight of 389.49 g/mol, XLogP of 0.58, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-(2-hydroxypentoxy)ethoxy]propylidene]amino]ethoxy]ethoxy]butan-2-one is sourced from PubChem (CID 164540751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).