2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid

C15H19N7O2 — CID 172979298

IUPAC2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C15H19N7O2/c1-21-4-6-22(7-5-21)10-2-3-12(11(8-10)15(23)24)19-20-13(9-16)14(17)18/h2-3,8,19H,4-7H2,1H3,(H3,17,18)(H,23,24)/b20-13+
InChIKeyDIBOLTMHSXWZJD-DEDYPNTBSA-N
MW329.36 g/mol
LogP0.36
Rot. Bonds5

About 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid

2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 172979298) has the molecular formula C15H19N7O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID172979298
Molecular FormulaC15H19N7O2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C15H19N7O2/c1-21-4-6-22(7-5-21)10-2-3-12(11(8-10)15(23)24)19-20-13(9-16)14(17)18/h2-3,8,19H,4-7H2,1H3,(H3,17,18)(H,23,24)/b20-13+
InChIKeyDIBOLTMHSXWZJD-DEDYPNTBSA-N
XLogP0.36
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.36
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

2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
CID 172979782
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
(1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
CID 172980104
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 172932112
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172980056
(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide
CID 172977909
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid (CID 172979298) is 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCN(C)CC2)cc1C(=O)O.
What is the InChIKey of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is DIBOLTMHSXWZJD-DEDYPNTBSA-N. The full InChI is InChI=1S/C15H19N7O2/c1-21-4-6-22(7-5-21)10-2-3-12(11(8-10)15(23)24)19-20-13(9-16)14(17)18/h2-3,8,19H,4-7H2,1H3,(H3,17,18)(H,23,24)/b20-13+.
What are the key properties of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid?
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 329.36 g/mol, XLogP of 0.36, 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]-5-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 172979298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).