(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide

C18H15N5O3 — CID 172977475

IUPAC(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIInChI=1S/C18H15N5O3/c19-10-14(18(20)21)23-22-13-9-16-15(25-6-7-26-16)8-12(13)17(24)11-4-2-1-3-5-11/h1-5,8-9,22H,6-7H2,(H3,20,21)/b23-14+
InChIKeySOTAQPIGVYTSHS-OEAKJJBVSA-N
MW349.35 g/mol
LogP1.92
Rot. Bonds5

About (1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide (PubChem CID 172977475) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is (1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
PubChem CID172977475
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIInChI=1S/C18H15N5O3/c19-10-14(18(20)21)23-22-13-9-16-15(25-6-7-26-16)8-12(13)17(24)11-4-2-1-3-5-11/h1-5,8-9,22H,6-7H2,(H3,20,21)/b23-14+
InChIKeySOTAQPIGVYTSHS-OEAKJJBVSA-N
XLogP1.92
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172978881
2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile
CID 169339144
(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172978007
(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide
CID 172977852
(1Z)-2-amino-N-(4-benzoyl-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172980011
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
CID 172979782
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-2-amino-2-imino-N-(2-morpholin-4-ylanilino)ethanimidoyl cyanide
CID 172976073
benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172979250
(1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide
CID 172978404
(1Z)-2-amino-N-[2-(3,5-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979840

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide (CID 172977475) is (1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2.
What is the InChIKey of (1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide?
The InChIKey is SOTAQPIGVYTSHS-OEAKJJBVSA-N. The full InChI is InChI=1S/C18H15N5O3/c19-10-14(18(20)21)23-22-13-9-16-15(25-6-7-26-16)8-12(13)17(24)11-4-2-1-3-5-11/h1-5,8-9,22H,6-7H2,(H3,20,21)/b23-14+.
What are the key properties of (1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide has a molecular weight of 349.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).