tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C16H33IN4O2 — CID 111082956

IUPACtert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C16H32N4O2.HI/c1-15(2,3)19-13(17)18-10-12-8-7-9-20(11-12)14(21)22-16(4,5)6;/h12H,7-11H2,1-6H3,(H3,17,18,19);1H
InChIKeyDGVCPZYZCWWKGX-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111082956) has the molecular formula C16H33IN4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111082956
Molecular FormulaC16H33IN4O2
Molecular Weight440.37 g/mol
Exact Mass440.16
IUPAC Nametert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C16H32N4O2.HI/c1-15(2,3)19-13(17)18-10-12-8-7-9-20(11-12)14(21)22-16(4,5)6;/h12H,7-11H2,1-6H3,(H3,17,18,19);1H
InChIKeyDGVCPZYZCWWKGX-UHFFFAOYSA-N
XLogP2.95
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide 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 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032291
tert-butyl 3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032281
tert-butyl 3-[[[amino-(cycloheptylamino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032342
tert-butyl 3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032358
tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate
CID 83670015
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111083006
tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032304
tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111806393
1-tert-butyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086316
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111082956) is tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CC(C)(C)N/C(N)=N/CC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is DGVCPZYZCWWKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2.HI/c1-15(2,3)19-13(17)18-10-12-8-7-9-20(11-12)14(21)22-16(4,5)6;/h12H,7-11H2,1-6H3,(H3,17,18,19);1H.
What are the key properties of tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 440.37 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111082956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).