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

C24H34N8O6 — CID 177191512

IUPACethanimidoyl 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
SMILES[H]/N=C(\O/C(C)=N/[H])c1cc(NC(=O)CCOCCOCCOCCN2C=C(C)NN2)cc(-c2nnc(C)o2)c1
InChIInChI=1S/C24H34N8O6/c1-16-15-32(31-28-16)5-7-35-9-11-36-10-8-34-6-4-22(33)27-21-13-19(23(26)37-17(2)25)12-20(14-21)24-30-29-18(3)38-24/h12-15,25-26,28,31H,4-11H2,1-3H3,(H,27,33)/b25-17+,26-23-
InChIKeyYZLMGGWGGZQXJB-SHDDXADGSA-N
MW530.59 g/mol
LogP1.95
Rot. Bonds15

About 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

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 (PubChem CID 177191512) has the molecular formula C24H34N8O6 and a molecular weight of 530.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethanimidoyl 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
PubChem CID177191512
Molecular FormulaC24H34N8O6
Molecular Weight530.59 g/mol
Exact Mass530.26
IUPAC Nameethanimidoyl 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
SMILES[H]/N=C(\O/C(C)=N/[H])c1cc(NC(=O)CCOCCOCCOCCN2C=C(C)NN2)cc(-c2nnc(C)o2)c1
InChIInChI=1S/C24H34N8O6/c1-16-15-32(31-28-16)5-7-35-9-11-36-10-8-34-6-4-22(33)27-21-13-19(23(26)37-17(2)25)12-20(14-21)24-30-29-18(3)38-24/h12-15,25-26,28,31H,4-11H2,1-3H3,(H,27,33)/b25-17+,26-23-
InChIKeyYZLMGGWGGZQXJB-SHDDXADGSA-N
XLogP1.95
TPSA179.94 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 51.95
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\O/C(C)=N/[H])c1cc(NC(=O)CCOCCOCCOCCN2C=C(C)NN2)cc(-c2nnc(C)o2)c1.
What is the InChIKey of 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?
The InChIKey is YZLMGGWGGZQXJB-SHDDXADGSA-N. The full InChI is InChI=1S/C24H34N8O6/c1-16-15-32(31-28-16)5-7-35-9-11-36-10-8-34-6-4-22(33)27-21-13-19(23(26)37-17(2)25)12-20(14-21)24-30-29-18(3)38-24/h12-15,25-26,28,31H,4-11H2,1-3H3,(H,27,33)/b25-17+,26-23-.
What are the key properties of 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?
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 has a molecular weight of 530.59 g/mol, XLogP of 1.95, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177191512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).