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

C19H25N7O3 — CID 172978043

IUPACtert-butyl 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)OC(C)(C)C)CC1
InChIInChI=1S/C19H25N7O3/c1-19(2,3)29-18(28)26-10-8-25(9-11-26)17(27)13-6-4-5-7-14(13)23-24-15(12-20)16(21)22/h4-7,23H,8-11H2,1-3H3,(H3,21,22)/b24-15+
InChIKeyZONJXRJDHRPJAW-BUVRLJJBSA-N
MW399.46 g/mol
LogP1.61
Rot. Bonds4

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

tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate (PubChem CID 172978043) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
PubChem CID172978043
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC Nametert-butyl 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)OC(C)(C)C)CC1
InChIInChI=1S/C19H25N7O3/c1-19(2,3)29-18(28)26-10-8-25(9-11-26)17(27)13-6-4-5-7-14(13)23-24-15(12-20)16(21)22/h4-7,23H,8-11H2,1-3H3,(H3,21,22)/b24-15+
InChIKeyZONJXRJDHRPJAW-BUVRLJJBSA-N
XLogP1.61
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 51.61
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 tert-butyl 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

ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172977826
ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate
CID 172978526
tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
CID 172978405
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
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)-2-amino-2-imino-N-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172976716
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
tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
CID 172979189
tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate
CID 172977016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate (CID 172978043) is tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 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)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is ZONJXRJDHRPJAW-BUVRLJJBSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-19(2,3)29-18(28)26-10-8-25(9-11-26)17(27)13-6-4-5-7-14(13)23-24-15(12-20)16(21)22/h4-7,23H,8-11H2,1-3H3,(H3,21,22)/b24-15+.
What are the key properties of tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 172978043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).