(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide

C15H16N6O3 — CID 172977279

IUPAC(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1N1CCCCC1=O)OCO2
InChIInChI=1S/C15H16N6O3/c16-7-10(15(17)18)20-19-9-5-12-13(24-8-23-12)6-11(9)21-4-2-1-3-14(21)22/h5-6,19H,1-4,8H2,(H3,17,18)/b20-10+
InChIKeySWVVVBWLZXDSKL-KEBDBYFISA-N
MW328.33 g/mol
LogP1.16
Rot. Bonds4

About (1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide (PubChem CID 172977279) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide
PubChem CID172977279
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1N1CCCCC1=O)OCO2
InChIInChI=1S/C15H16N6O3/c16-7-10(15(17)18)20-19-9-5-12-13(24-8-23-12)6-11(9)21-4-2-1-3-14(21)22/h5-6,19H,1-4,8H2,(H3,17,18)/b20-10+
InChIKeySWVVVBWLZXDSKL-KEBDBYFISA-N
XLogP1.16
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.16
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-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172980056
(1Z)-2-amino-2-imino-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)anilino]ethanimidoyl cyanide
CID 172977627
2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile
CID 169340232
(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-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977475
(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-(2-morpholin-4-ylanilino)ethanimidoyl cyanide
CID 172976073
(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide
CID 172977456
dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate
CID 168570020
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
CID 172979782
(1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide
CID 172979131
(1Z)-2-amino-N-[(1-ethyl-2-oxo-3H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977594

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide (CID 172977279) is (1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1N1CCCCC1=O)OCO2.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide?
The InChIKey is SWVVVBWLZXDSKL-KEBDBYFISA-N. The full InChI is InChI=1S/C15H16N6O3/c16-7-10(15(17)18)20-19-9-5-12-13(24-8-23-12)6-11(9)21-4-2-1-3-14(21)22/h5-6,19H,1-4,8H2,(H3,17,18)/b20-10+.
What are the key properties of (1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide has a molecular weight of 328.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide is sourced from PubChem (CID 172977279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).