tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate

C17H32N4O2 — CID 111063054

IUPACtert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C/N=C(\N)N2CCCCC2)CC1
InChIInChI=1S/C17H32N4O2/c1-17(2,3)23-16(22)21-11-7-14(8-12-21)13-19-15(18)20-9-5-4-6-10-20/h14H,4-13H2,1-3H3,(H2,18,19)
InChIKeyWRPCTFRECRWGDO-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate (PubChem CID 111063054) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
PubChem CID111063054
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Nametert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C/N=C(\N)N2CCCCC2)CC1
InChIInChI=1S/C17H32N4O2/c1-17(2,3)23-16(22)21-11-7-14(8-12-21)13-19-15(18)20-9-5-4-6-10-20/h14H,4-13H2,1-3H3,(H2,18,19)
InChIKeyWRPCTFRECRWGDO-UHFFFAOYSA-N
XLogP2.43
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032358
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(thiomorpholin-4-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032289
tert-butyl 4-[[bis(dimethylamino)methylideneamino]methyl]piperidine-1-carboxylate
CID 111063022
2-[4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 111859823
tert-butyl 4-(piperidin-1-yloxymethyl)piperidine-1-carboxylate
CID 175363722
tert-butyl 4-[N'-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084559
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-[[[amino(azepan-1-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
CID 110032115
tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084469
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate (CID 111063054) is tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C/N=C(\N)N2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate?
The InChIKey is WRPCTFRECRWGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-17(2,3)23-16(22)21-11-7-14(8-12-21)13-19-15(18)20-9-5-4-6-10-20/h14H,4-13H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111063054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).