tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate

C16H32N4O2 — CID 111787645

IUPACtert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCN1CCCCC1
InChIInChI=1S/C16H32N4O2/c1-5-17-15(19-13-14(21)22-16(2,3)4)18-9-12-20-10-7-6-8-11-20/h5-13H2,1-4H3,(H2,17,18,19)
InChIKeyPQHUYPIYAFWKCX-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.37
Rot. Bonds6

About tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate

tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate (PubChem CID 111787645) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate
PubChem CID111787645
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Nametert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCN1CCCCC1
InChIInChI=1S/C16H32N4O2/c1-5-17-15(19-13-14(21)22-16(2,3)4)18-9-12-20-10-7-6-8-11-20/h5-13H2,1-4H3,(H2,17,18,19)
InChIKeyPQHUYPIYAFWKCX-UHFFFAOYSA-N
XLogP1.37
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]acetate
CID 111781936
tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate
CID 111544491
tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate
CID 111548161
2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501701
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111324671
tert-butyl N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884531
tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884809
tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
CID 111783274
tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate
CID 111787321
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate (CID 111787645) is tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate is CCN/C(=N\CC(=O)OC(C)(C)C)NCCN1CCCCC1.
What is the InChIKey of tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate?
The InChIKey is PQHUYPIYAFWKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-5-17-15(19-13-14(21)22-16(2,3)4)18-9-12-20-10-7-6-8-11-20/h5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate?
tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate has a molecular weight of 312.46 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate is sourced from PubChem (CID 111787645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).