acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)

C18H38N6O4 — CID 172928532

IUPACacetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)
SMILESCC(=O)NN.CC/C(C)=N\NC(C)=O.CC/C(C)=N\NC(C)=O.CCC(C)=O
InChIInChI=1S/2C6H12N2O.C4H8O.C2H6N2O/c2*1-4-5(2)7-8-6(3)9;1-3-4(2)5;1-2(5)4-3/h2*4H2,1-3H3,(H,8,9);3H2,1-2H3;3H2,1H3,(H,4,5)/b2*7-5-;;
InChIKeyUFIAVHLWSQAQMM-PWDDHAQDSA-N
MW402.54 g/mol
LogP1.80
Rot. Bonds5

About acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)

acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide) (PubChem CID 172928532) has the molecular formula C18H38N6O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide).

Molecular Properties

Compound Nameacetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)
PubChem CID172928532
Molecular FormulaC18H38N6O4
Molecular Weight402.54 g/mol
Exact Mass402.30
IUPAC Nameacetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)
SMILESCC(=O)NN.CC/C(C)=N\NC(C)=O.CC/C(C)=N\NC(C)=O.CCC(C)=O
InChIInChI=1S/2C6H12N2O.C4H8O.C2H6N2O/c2*1-4-5(2)7-8-6(3)9;1-3-4(2)5;1-2(5)4-3/h2*4H2,1-3H3,(H,8,9);3H2,1-2H3;3H2,1H3,(H,4,5)/b2*7-5-;;
InChIKeyUFIAVHLWSQAQMM-PWDDHAQDSA-N
XLogP1.80
TPSA155.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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

1-[(E)-butan-2-ylideneamino]-3-methylurea
CID 55220205
acetohydrazide
CID 169432654
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135720029
tert-butyl N-[(Z)-butan-2-ylideneamino]carbamate
CID 124927744
N-[(Z)-1-(4-chlorophenyl)propylideneamino]acetamide
CID 6011612
4-amino-N-[(Z)-butan-2-ylideneamino]benzamide
CID 5399430
1-(butan-2-ylideneamino)-2-[(E)-butan-2-ylideneamino]guanidine;hydroiodide
CID 45048526
butan-2-one;ethanamine
CID 160998240
butan-2-one;ethane;methanamine
CID 172563476
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
diethyl 3-(acetylhydrazinylidene)pentanedioate
CID 3383221

Frequently Asked Questions

What is the IUPAC name of acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)?
The IUPAC name of acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide) (CID 172928532) is acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide).
What is the SMILES notation for acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)?
The canonical SMILES for acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide) is CC(=O)NN.CC/C(C)=N\NC(C)=O.CC/C(C)=N\NC(C)=O.CCC(C)=O.
What is the InChIKey of acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)?
The InChIKey is UFIAVHLWSQAQMM-PWDDHAQDSA-N. The full InChI is InChI=1S/2C6H12N2O.C4H8O.C2H6N2O/c2*1-4-5(2)7-8-6(3)9;1-3-4(2)5;1-2(5)4-3/h2*4H2,1-3H3,(H,8,9);3H2,1-2H3;3H2,1H3,(H,4,5)/b2*7-5-;;.
What are the key properties of acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)?
acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide) has a molecular weight of 402.54 g/mol, XLogP of 1.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide) is sourced from PubChem (CID 172928532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).