(1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide

C15H13N7O2 — CID 172979296

IUPAC(1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2ccnc(C(N)=O)c2)cc1
InChIInChI=1S/C15H13N7O2/c16-8-13(14(17)18)22-21-9-1-3-10(4-2-9)24-11-5-6-20-12(7-11)15(19)23/h1-7,21H,(H3,17,18)(H2,19,23)/b22-13+
InChIKeyYKAIXXNTMXGFEF-LPYMAVHISA-N
MW323.32 g/mol
LogP1.20
Rot. Bonds6

About (1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172979296) has the molecular formula C15H13N7O2 and a molecular weight of 323.32 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide
PubChem CID172979296
Molecular FormulaC15H13N7O2
Molecular Weight323.32 g/mol
Exact Mass323.11
IUPAC Name(1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2ccnc(C(N)=O)c2)cc1
InChIInChI=1S/C15H13N7O2/c16-8-13(14(17)18)22-21-9-1-3-10(4-2-9)24-11-5-6-20-12(7-11)15(19)23/h1-7,21H,(H3,17,18)(H2,19,23)/b22-13+
InChIKeyYKAIXXNTMXGFEF-LPYMAVHISA-N
XLogP1.20
TPSA163.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide (CID 172979296) is (1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2ccnc(C(N)=O)c2)cc1.
What is the InChIKey of (1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is YKAIXXNTMXGFEF-LPYMAVHISA-N. The full InChI is InChI=1S/C15H13N7O2/c16-8-13(14(17)18)22-21-9-1-3-10(4-2-9)24-11-5-6-20-12(7-11)15(19)23/h1-7,21H,(H3,17,18)(H2,19,23)/b22-13+.
What are the key properties of (1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 323.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).