2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid

C14H16N6O3 — CID 172979782

IUPAC2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(N2CCOCC2)ccc1C(=O)O
InChIInChI=1S/C14H16N6O3/c15-8-12(13(16)17)19-18-11-7-9(1-2-10(11)14(21)22)20-3-5-23-6-4-20/h1-2,7,18H,3-6H2,(H3,16,17)(H,21,22)/b19-12+
InChIKeyKZWBIXSKLCDONC-XDHOZWIPSA-N
MW316.32 g/mol
LogP0.45
Rot. Bonds5

About 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid

2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid (PubChem CID 172979782) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
PubChem CID172979782
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(N2CCOCC2)ccc1C(=O)O
InChIInChI=1S/C14H16N6O3/c15-8-12(13(16)17)19-18-11-7-9(1-2-10(11)14(21)22)20-3-5-23-6-4-20/h1-2,7,18H,3-6H2,(H3,16,17)(H,21,22)/b19-12+
InChIKeyKZWBIXSKLCDONC-XDHOZWIPSA-N
XLogP0.45
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', '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-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
CID 172980104
(1Z)-2-amino-2-imino-N-(2-morpholin-4-ylanilino)ethanimidoyl cyanide
CID 172976073
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
CID 172979441
(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide
CID 172977456
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
(1Z)-2-amino-N-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
CID 172980151
(1Z)-2-amino-2-imino-N-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172976716
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978875
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140
(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-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
CID 172976456

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid?
The IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid (CID 172979782) is 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid?
The canonical SMILES for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1cc(N2CCOCC2)ccc1C(=O)O.
What is the InChIKey of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid?
The InChIKey is KZWBIXSKLCDONC-XDHOZWIPSA-N. The full InChI is InChI=1S/C14H16N6O3/c15-8-12(13(16)17)19-18-11-7-9(1-2-10(11)14(21)22)20-3-5-23-6-4-20/h1-2,7,18H,3-6H2,(H3,16,17)(H,21,22)/b19-12+.
What are the key properties of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid?
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid has a molecular weight of 316.32 g/mol, XLogP of 0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 172979782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).