(1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide

C15H15N5O3 — CID 172978896

IUPAC(1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OC)ccc1-c1ccc(CO)o1
InChIInChI=1S/C15H15N5O3/c1-22-9-2-4-11(14-5-3-10(8-21)23-14)12(6-9)19-20-13(7-16)15(17)18/h2-6,19,21H,8H2,1H3,(H3,17,18)/b20-13+
InChIKeyFZZAHOCUSBDSJQ-DEDYPNTBSA-N
MW313.32 g/mol
LogP1.67
Rot. Bonds6

About (1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978896) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide
PubChem CID172978896
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name(1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OC)ccc1-c1ccc(CO)o1
InChIInChI=1S/C15H15N5O3/c1-22-9-2-4-11(14-5-3-10(8-21)23-14)12(6-9)19-20-13(7-16)15(17)18/h2-6,19,21H,8H2,1H3,(H3,17,18)/b20-13+
InChIKeyFZZAHOCUSBDSJQ-DEDYPNTBSA-N
XLogP1.67
TPSA140.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.67
H-Bond Donors ≤ 54
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)-2-amino-2-imino-N-[4-methoxy-2-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172931947
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyphenyl]formamide
CID 168652571
(1Z)-2-amino-N-[4-(dimethylamino)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172977383
(1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide
CID 172978404
5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid
CID 172978780
(1Z)-2-amino-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172977921
(1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976247
(1Z)-2-amino-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172978498
(1Z)-2-amino-2-imino-N-(2-methoxy-5-phenylanilino)ethanimidoyl cyanide
CID 172932129
5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid
CID 172978230
2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile
CID 168543539

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide (CID 172978896) is (1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(OC)ccc1-c1ccc(CO)o1.
What is the InChIKey of (1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is FZZAHOCUSBDSJQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-22-9-2-4-11(14-5-3-10(8-21)23-14)12(6-9)19-20-13(7-16)15(17)18/h2-6,19,21H,8H2,1H3,(H3,17,18)/b20-13+.
What are the key properties of (1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 313.32 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).