tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate

C17H36N4O2 — CID 111783274

IUPACtert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCN(C(C)C)C(C)C
InChIInChI=1S/C17H36N4O2/c1-9-18-16(20-12-15(22)23-17(6,7)8)19-10-11-21(13(2)3)14(4)5/h13-14H,9-12H2,1-8H3,(H2,18,19,20)
InChIKeyIUNINMBAAJXZGF-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.00
Rot. Bonds8

About tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate

tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate (PubChem CID 111783274) has the molecular formula C17H36N4O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
PubChem CID111783274
Molecular FormulaC17H36N4O2
Molecular Weight328.50 g/mol
Exact Mass328.28
IUPAC Nametert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCN(C(C)C)C(C)C
InChIInChI=1S/C17H36N4O2/c1-9-18-16(20-12-15(22)23-17(6,7)8)19-10-11-21(13(2)3)14(4)5/h13-14H,9-12H2,1-8H3,(H2,18,19,20)
InChIKeyIUNINMBAAJXZGF-UHFFFAOYSA-N
XLogP2.00
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.00
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'}

Analyze tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate 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 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate
CID 111548161
tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111248908
tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate
CID 111544491
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606073
tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate
CID 111787321
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500578
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
CID 111247840
N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111691765
tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate
CID 111787645
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180508
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111225396

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate (CID 111783274) is tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate is CCN/C(=N\CC(=O)OC(C)(C)C)NCCN(C(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate?
The InChIKey is IUNINMBAAJXZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2/c1-9-18-16(20-12-15(22)23-17(6,7)8)19-10-11-21(13(2)3)14(4)5/h13-14H,9-12H2,1-8H3,(H2,18,19,20).
What are the key properties of tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate?
tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate has a molecular weight of 328.50 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate is sourced from PubChem (CID 111783274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).