ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate

C17H21N7O3 — CID 172977826

IUPACethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H21N7O3/c1-2-27-17(26)24-9-7-23(8-10-24)16(25)12-5-3-4-6-13(12)21-22-14(11-18)15(19)20/h3-6,21H,2,7-10H2,1H3,(H3,19,20)/b22-14+
InChIKeyFGHDSYDYGAPPDC-HYARGMPZSA-N
MW371.40 g/mol
LogP0.83
Rot. Bonds5

About ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate (PubChem CID 172977826) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
PubChem CID172977826
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Nameethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H21N7O3/c1-2-27-17(26)24-9-7-23(8-10-24)16(25)12-5-3-4-6-13(12)21-22-14(11-18)15(19)20/h3-6,21H,2,7-10H2,1H3,(H3,19,20)/b22-14+
InChIKeyFGHDSYDYGAPPDC-HYARGMPZSA-N
XLogP0.83
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.83
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'}

Analyze ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172978043
ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate
CID 172978526
benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172979250
(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172976713
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-2-imino-N-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172976716
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311910
ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate
CID 172978476
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172977953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate (CID 172977826) is ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate is [H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is FGHDSYDYGAPPDC-HYARGMPZSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-2-27-17(26)24-9-7-23(8-10-24)16(25)12-5-3-4-6-13(12)21-22-14(11-18)15(19)20/h3-6,21H,2,7-10H2,1H3,(H3,19,20)/b22-14+.
What are the key properties of ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 172977826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).