tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate

C16H32N4O2 — CID 86781139

IUPACtert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate
SMILESCCN(CC1CCN(/C(=N/C)NC)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H32N4O2/c1-7-19(15(21)22-16(2,3)4)12-13-8-10-20(11-9-13)14(17-5)18-6/h13H,7-12H2,1-6H3,(H,17,18)
InChIKeyFACOBDTWWQKFTE-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate

tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate (PubChem CID 86781139) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate
PubChem CID86781139
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Nametert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate
SMILESCCN(CC1CCN(/C(=N/C)NC)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H32N4O2/c1-7-19(15(21)22-16(2,3)4)12-13-8-10-20(11-9-13)14(17-5)18-6/h13H,7-12H2,1-6H3,(H,17,18)
InChIKeyFACOBDTWWQKFTE-UHFFFAOYSA-N
XLogP2.16
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.16
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 4-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 75532958
tert-butyl N-[(1-carbamimidoylpiperidin-4-yl)methyl]carbamate
CID 67673083
tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
CID 139254959
Tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109472250
Tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 109472251
tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109472368
tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109472369
tert-butyl 3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 109473270
tert-butyl 3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate
CID 109473271
tert-butyl 3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109473832
tert-butyl 3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109473833
Tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 109474672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate (CID 86781139) is tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate is CCN(CC1CCN(/C(=N/C)NC)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate?
The InChIKey is FACOBDTWWQKFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-7-19(15(21)22-16(2,3)4)12-13-8-10-20(11-9-13)14(17-5)18-6/h13H,7-12H2,1-6H3,(H,17,18).
What are the key properties of tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate?
tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate has a molecular weight of 312.46 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 86781139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).