(1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide

C15H19N5 — CID 6401659

IUPAC(1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(C(\C#N)=N\Nc1ccccc1)/N1CCCCCC1
InChIInChI=1S/C15H19N5/c16-12-14(19-18-13-8-4-3-5-9-13)15(17)20-10-6-1-2-7-11-20/h3-5,8-9,17-18H,1-2,6-7,10-11H2/b17-15+,19-14+
InChIKeyPJJUHTJTUHEASX-UHOLLTQSSA-N
MW269.35 g/mol
LogP2.83
Rot. Bonds3

About (1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide

(1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide (PubChem CID 6401659) has the molecular formula C15H19N5 and a molecular weight of 269.35 g/mol. Its IUPAC name is (1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide
PubChem CID6401659
Molecular FormulaC15H19N5
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC Name(1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(C(\C#N)=N\Nc1ccccc1)/N1CCCCCC1
InChIInChI=1S/C15H19N5/c16-12-14(19-18-13-8-4-3-5-9-13)15(17)20-10-6-1-2-7-11-20/h3-5,8-9,17-18H,1-2,6-7,10-11H2/b17-15+,19-14+
InChIKeyPJJUHTJTUHEASX-UHOLLTQSSA-N
XLogP2.83
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide (CID 6401659) is (1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide is [H]/N=C(C(\C#N)=N\Nc1ccccc1)/N1CCCCCC1.
What is the InChIKey of (1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide?
The InChIKey is PJJUHTJTUHEASX-UHOLLTQSSA-N. The full InChI is InChI=1S/C15H19N5/c16-12-14(19-18-13-8-4-3-5-9-13)15(17)20-10-6-1-2-7-11-20/h3-5,8-9,17-18H,1-2,6-7,10-11H2/b17-15+,19-14+.
What are the key properties of (1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide?
(1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide has a molecular weight of 269.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-anilino-2-(azepan-1-yl)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 6401659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).