(1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide

C13H17N5 — CID 6415246

IUPAC(1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1ccccc1)\N(CC)CC
InChIInChI=1S/C13H17N5/c1-3-18(4-2)13(15)12(10-14)17-16-11-8-6-5-7-9-11/h5-9,15-16H,3-4H2,1-2H3/b15-13-,17-12+
InChIKeyXHKGNGBBOJVQME-WUEPNDDFSA-N
MW243.31 g/mol
LogP2.30
Rot. Bonds5

About (1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide

(1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide (PubChem CID 6415246) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is (1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide
PubChem CID6415246
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name(1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1ccccc1)\N(CC)CC
InChIInChI=1S/C13H17N5/c1-3-18(4-2)13(15)12(10-14)17-16-11-8-6-5-7-9-11/h5-9,15-16H,3-4H2,1-2H3/b15-13-,17-12+
InChIKeyXHKGNGBBOJVQME-WUEPNDDFSA-N
XLogP2.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.30
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-(diethylamino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide (CID 6415246) is (1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide is [H]/N=C(C(/C#N)=N/Nc1ccccc1)\N(CC)CC.
What is the InChIKey of (1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide?
The InChIKey is XHKGNGBBOJVQME-WUEPNDDFSA-N. The full InChI is InChI=1S/C13H17N5/c1-3-18(4-2)13(15)12(10-14)17-16-11-8-6-5-7-9-11/h5-9,15-16H,3-4H2,1-2H3/b15-13-,17-12+.
What are the key properties of (1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide?
(1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide has a molecular weight of 243.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-anilino-2-(diethylamino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 6415246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).