3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid

C16H20N6O2 — CID 172932112

IUPAC3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)O)ccc1N1CCC(C)CC1
InChIInChI=1S/C16H20N6O2/c1-10-4-6-22(7-5-10)14-3-2-11(16(23)24)8-12(14)20-21-13(9-17)15(18)19/h2-3,8,10,20H,4-7H2,1H3,(H3,18,19)(H,23,24)/b21-13+
InChIKeyJSXVCUSYKBFTGT-FYJGNVAPSA-N
MW328.38 g/mol
LogP1.85
Rot. Bonds5

About 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid

3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 172932112) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID172932112
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)O)ccc1N1CCC(C)CC1
InChIInChI=1S/C16H20N6O2/c1-10-4-6-22(7-5-10)14-3-2-11(16(23)24)8-12(14)20-21-13(9-17)15(18)19/h2-3,8,10,20H,4-7H2,1H3,(H3,18,19)(H,23,24)/b21-13+
InChIKeyJSXVCUSYKBFTGT-FYJGNVAPSA-N
XLogP1.85
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid (CID 172932112) is 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)O)ccc1N1CCC(C)CC1.
What is the InChIKey of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is JSXVCUSYKBFTGT-FYJGNVAPSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-10-4-6-22(7-5-10)14-3-2-11(16(23)24)8-12(14)20-21-13(9-17)15(18)19/h2-3,8,10,20H,4-7H2,1H3,(H3,18,19)(H,23,24)/b21-13+.
What are the key properties of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid?
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 328.38 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 172932112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).