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

C18H22N6O3 — CID 172978526

IUPACethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C18H22N6O3/c1-2-27-18(26)12-7-9-24(10-8-12)17(25)13-5-3-4-6-14(13)22-23-15(11-19)16(20)21/h3-6,12,22H,2,7-10H2,1H3,(H3,20,21)/b23-15+
InChIKeyZYLBGHDKYHFYBA-HZHRSRAPSA-N
MW370.41 g/mol
LogP1.33
Rot. Bonds6

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

ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate (PubChem CID 172978526) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate
PubChem CID172978526
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Nameethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C18H22N6O3/c1-2-27-18(26)12-7-9-24(10-8-12)17(25)13-5-3-4-6-14(13)22-23-15(11-19)16(20)21/h3-6,12,22H,2,7-10H2,1H3,(H3,20,21)/b23-15+
InChIKeyZYLBGHDKYHFYBA-HZHRSRAPSA-N
XLogP1.33
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.33
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 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172977826
tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172978043
ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate
CID 169340182
ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate
CID 169342070
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 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461
ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate
CID 169367907
ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate
CID 172978476
2-[[2-(piperidine-1-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169340413

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate (CID 172978526) is ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate is [H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is ZYLBGHDKYHFYBA-HZHRSRAPSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-2-27-18(26)12-7-9-24(10-8-12)17(25)13-5-3-4-6-14(13)22-23-15(11-19)16(20)21/h3-6,12,22H,2,7-10H2,1H3,(H3,20,21)/b23-15+.
What are the key properties of ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 172978526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).