(1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide

C13H16N6O2 — CID 172976247

IUPAC(1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OCC)ccc1NC(C)=O
InChIInChI=1S/C13H16N6O2/c1-3-21-9-4-5-10(17-8(2)20)11(6-9)18-19-12(7-14)13(15)16/h4-6,18H,3H2,1-2H3,(H3,15,16)(H,17,20)/b19-12+
InChIKeyBVLIKOHTLJZLQZ-XDHOZWIPSA-N
MW288.31 g/mol
LogP1.27
Rot. Bonds6

About (1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide

(1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide (PubChem CID 172976247) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is (1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide
PubChem CID172976247
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name(1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OCC)ccc1NC(C)=O
InChIInChI=1S/C13H16N6O2/c1-3-21-9-4-5-10(17-8(2)20)11(6-9)18-19-12(7-14)13(15)16/h4-6,18H,3H2,1-2H3,(H3,15,16)(H,17,20)/b19-12+
InChIKeyBVLIKOHTLJZLQZ-XDHOZWIPSA-N
XLogP1.27
TPSA136.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-N-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977196
5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid
CID 172978780
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128
(1Z)-2-amino-2-imino-N-[4-methoxy-2-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172931947
(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501
methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate
CID 172976444
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506
(1Z)-2-amino-N-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
CID 172980151
(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172976835

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide (CID 172976247) is (1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(OCC)ccc1NC(C)=O.
What is the InChIKey of (1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide?
The InChIKey is BVLIKOHTLJZLQZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-3-21-9-4-5-10(17-8(2)20)11(6-9)18-19-12(7-14)13(15)16/h4-6,18H,3H2,1-2H3,(H3,15,16)(H,17,20)/b19-12+.
What are the key properties of (1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide?
(1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide has a molecular weight of 288.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).