ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine

C26H40N6O8 — CID 177366161

IUPACethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine
SMILESCN.[H]/N=C(\O/C(C)=N/[H])c1cc(NC(=O)CCOCCOCCOCCOCCC(C)=O)cc(-c2nnc(C)o2)c1
InChIInChI=1S/C25H35N5O8.CH5N/c1-17(31)4-6-33-8-10-35-12-13-36-11-9-34-7-5-23(32)28-22-15-20(24(27)37-18(2)26)14-21(16-22)25-30-29-19(3)38-25;1-2/h14-16,26-27H,4-13H2,1-3H3,(H,28,32);2H2,1H3/b26-18+,27-24-;
InChIKeyXUYHUPHJKNYBCU-BUDGGEFOSA-N
MW564.64 g/mol
LogP2.33
Rot. Bonds18

About ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine

ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine (PubChem CID 177366161) has the molecular formula C26H40N6O8 and a molecular weight of 564.64 g/mol. Its IUPAC name is ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine.

Molecular Properties

Compound Nameethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine
PubChem CID177366161
Molecular FormulaC26H40N6O8
Molecular Weight564.64 g/mol
Exact Mass564.29
IUPAC Nameethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine
SMILESCN.[H]/N=C(\O/C(C)=N/[H])c1cc(NC(=O)CCOCCOCCOCCOCCC(C)=O)cc(-c2nnc(C)o2)c1
InChIInChI=1S/C25H35N5O8.CH5N/c1-17(31)4-6-33-8-10-35-12-13-36-11-9-34-7-5-23(32)28-22-15-20(24(27)37-18(2)26)14-21(16-22)25-30-29-19(3)38-25;1-2/h14-16,26-27H,4-13H2,1-3H3,(H,28,32);2H2,1H3/b26-18+,27-24-;
InChIKeyXUYHUPHJKNYBCU-BUDGGEFOSA-N
XLogP2.33
TPSA204.96 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethanimidoyl 3-[3-[2-[2-[2-(5-methyl-1,2-dihydrotriazol-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)benzenecarboximidate
CID 177191512
3-[2-[2-[2-[3-[3,5-bis(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanamide;ethane
CID 178062521
N-[3,5-bis(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide;ethane
CID 177191710
4-[3,5-bis(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoic acid
CID 156686282
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-phenoxypropanamide
CID 110725650
2-amino-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 164831396
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylphenyl)acetamide
CID 110725681
3-methylbut-3-enyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
CID 75505026
2-(3-methoxyphenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 110725688
2-methyl-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pent-2-enamide
CID 71999088
4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide
CID 171841678
4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 143556843

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine?
The IUPAC name of ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine (CID 177366161) is ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine.
What is the SMILES notation for ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine?
The canonical SMILES for ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine is CN.[H]/N=C(\O/C(C)=N/[H])c1cc(NC(=O)CCOCCOCCOCCOCCC(C)=O)cc(-c2nnc(C)o2)c1.
What is the InChIKey of ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine?
The InChIKey is XUYHUPHJKNYBCU-BUDGGEFOSA-N. The full InChI is InChI=1S/C25H35N5O8.CH5N/c1-17(31)4-6-33-8-10-35-12-13-36-11-9-34-7-5-23(32)28-22-15-20(24(27)37-18(2)26)14-21(16-22)25-30-29-19(3)38-25;1-2/h14-16,26-27H,4-13H2,1-3H3,(H,28,32);2H2,1H3/b26-18+,27-24-;.
What are the key properties of ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine?
ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine has a molecular weight of 564.64 g/mol, XLogP of 2.33, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzenecarboximidate;methanamine is sourced from PubChem (CID 177366161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).