N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide

C21H18ClN7O3 — CID 88535570

About N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide

N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide (PubChem CID 88535570) has the molecular formula C21H18ClN7O3 and a molecular weight of 451.87 g/mol. Its IUPAC name is N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide.

Molecular Properties

• Compound Name: N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide
• PubChem CID: 88535570
• Molecular Formula: C21H18ClN7O3
• Molecular Weight: 451.87 g/mol
• Exact Mass: 451.12
• IUPAC Name: N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide
• SMILES: C=C(ON)C(=C)N(/C(C#Cc1nnc(-c2ccnc(OC)c2)o1)=N\N)c1ccccc1Cl
• InChI: InChI=1S/C21H18ClN7O3/c1-13(14(2)32-24)29(17-7-5-4-6-16(17)22)18(26-23)8-9-19-27-28-21(31-19)15-10-11-25-20(12-15)30-3/h4-7,10-12H,1-2,23-24H2,3H3/b26-18-
• InChIKey: IEAQNVHFSJDQDR-ITYLOYPMSA-N
• XLogP: 2.84
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.87
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide?

The IUPAC name of N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide (CID 88535570) is N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide.

What is the SMILES notation for N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide?

The canonical SMILES for N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide is C=C(ON)C(=C)N(/C(C#Cc1nnc(-c2ccnc(OC)c2)o1)=N\N)c1ccccc1Cl.

What is the InChIKey of N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide?

The InChIKey is IEAQNVHFSJDQDR-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H18ClN7O3/c1-13(14(2)32-24)29(17-7-5-4-6-16(17)22)18(26-23)8-9-19-27-28-21(31-19)15-10-11-25-20(12-15)30-3/h4-7,10-12H,1-2,23-24H2,3H3/b26-18-.

What are the key properties of N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide?

N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide has a molecular weight of 451.87 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-N-(3-aminooxybuta-1,3-dien-2-yl)-N-(2-chlorophenyl)-3-[5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-ynimidamide is sourced from PubChem (CID 88535570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).