tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate

C24H38N6O4 — CID 90758798

IUPACtert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C(/NC2CCN(C(=O)OC(C)(C)C)CC2)C(C#N)C#N)CC1
InChIInChI=1S/C24H38N6O4/c1-23(2,3)33-21(31)29-11-7-18(8-12-29)27-20(17(15-25)16-26)28-19-9-13-30(14-10-19)22(32)34-24(4,5)6/h17-19H,7-14H2,1-6H3,(H,27,28)
InChIKeyPUJPYKSNSNQGIS-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate (PubChem CID 90758798) has the molecular formula C24H38N6O4 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate
PubChem CID90758798
Molecular FormulaC24H38N6O4
Molecular Weight474.61 g/mol
Exact Mass474.30
IUPAC Nametert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C(/NC2CCN(C(=O)OC(C)(C)C)CC2)C(C#N)C#N)CC1
InChIInChI=1S/C24H38N6O4/c1-23(2,3)33-21(31)29-11-7-18(8-12-29)27-20(17(15-25)16-26)28-19-9-13-30(14-10-19)22(32)34-24(4,5)6/h17-19H,7-14H2,1-6H3,(H,27,28)
InChIKeyPUJPYKSNSNQGIS-UHFFFAOYSA-N
XLogP3.44
TPSA131.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-(2-piperidin-1-ylpropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397975
tert-butyl 6-[(1-ethylpiperidin-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397993
tert-butyl 6-(1-piperidin-1-ylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398042
tert-butyl 6-[(1-propylpiperidin-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate (CID 90758798) is tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/N=C(/NC2CCN(C(=O)OC(C)(C)C)CC2)C(C#N)C#N)CC1.
What is the InChIKey of tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is PUJPYKSNSNQGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O4/c1-23(2,3)33-21(31)29-11-7-18(8-12-29)27-20(17(15-25)16-26)28-19-9-13-30(14-10-19)22(32)34-24(4,5)6/h17-19H,7-14H2,1-6H3,(H,27,28).
What are the key properties of tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[C-(dicyanomethyl)-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbonimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90758798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).