tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate

C20H25N5O3 — CID 169338554

IUPACtert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
SMILESCc1cc(NN=C(C#N)C#N)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25N5O3/c1-14-11-15(23-24-16(12-21)13-22)5-6-18(14)27-17-7-9-25(10-8-17)19(26)28-20(2,3)4/h5-6,11,17,23H,7-10H2,1-4H3
InChIKeySULWLJXJCAPFPO-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate (PubChem CID 169338554) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
PubChem CID169338554
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nametert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
SMILESCc1cc(NN=C(C#N)C#N)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25N5O3/c1-14-11-15(23-24-16(12-21)13-22)5-6-18(14)27-17-7-9-25(10-8-17)19(26)28-20(2,3)4/h5-6,11,17,23H,7-10H2,1-4H3
InChIKeySULWLJXJCAPFPO-UHFFFAOYSA-N
XLogP3.59
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
CID 169337834
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169340194
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169339778
tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate
CID 169361349
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
CID 169340063
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
CID 168546874
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate (CID 169338554) is tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate is Cc1cc(NN=C(C#N)C#N)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate?
The InChIKey is SULWLJXJCAPFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14-11-15(23-24-16(12-21)13-22)5-6-18(14)27-17-7-9-25(10-8-17)19(26)28-20(2,3)4/h5-6,11,17,23H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 169338554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).