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

C15H17N5O3 — CID 172978007

IUPAC(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(=O)CCC)OCCO2
InChIInChI=1S/C15H17N5O3/c1-2-3-12(21)9-6-13-14(23-5-4-22-13)7-10(9)19-20-11(8-16)15(17)18/h6-7,19H,2-5H2,1H3,(H3,17,18)/b20-11+
InChIKeyZLWXXBBKXFHQIJ-RGVLZGJSSA-N
MW315.33 g/mol
LogP1.67
Rot. Bonds6

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

(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide (PubChem CID 172978007) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
PubChem CID172978007
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(=O)CCC)OCCO2
InChIInChI=1S/C15H17N5O3/c1-2-3-12(21)9-6-13-14(23-5-4-22-13)7-10(9)19-20-11(8-16)15(17)18/h6-7,19H,2-5H2,1H3,(H3,17,18)/b20-11+
InChIKeyZLWXXBBKXFHQIJ-RGVLZGJSSA-N
XLogP1.67
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.67
H-Bond Donors ≤ 53
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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Related Compounds

(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172978881
(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172980056
(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977475
(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-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501
(1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978902
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
CID 172979782
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide
CID 172977279
(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide
CID 172977189
ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate
CID 172976485

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide (CID 172978007) is (1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(=O)CCC)OCCO2.
What is the InChIKey of (1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide?
The InChIKey is ZLWXXBBKXFHQIJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-2-3-12(21)9-6-13-14(23-5-4-22-13)7-10(9)19-20-11(8-16)15(17)18/h6-7,19H,2-5H2,1H3,(H3,17,18)/b20-11+.
What are the key properties of (1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide has a molecular weight of 315.33 g/mol, XLogP of 1.67, 6 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-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).