2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C20H36N4O3 — CID 110035903

IUPAC2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCOC1CC(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)C12CCC2
InChIInChI=1S/C20H36N4O3/c1-4-26-17-12-16(20(17)9-7-10-20)23-19(22-14-18(25)24(2)3)21-13-15-8-5-6-11-27-15/h15-17H,4-14H2,1-3H3,(H2,21,22,23)
InChIKeyLOTGGNFDADUFDR-UHFFFAOYSA-N
MW380.53 g/mol
LogP1.53
Rot. Bonds7

About 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110035903) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110035903
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCOC1CC(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)C12CCC2
InChIInChI=1S/C20H36N4O3/c1-4-26-17-12-16(20(17)9-7-10-20)23-19(22-14-18(25)24(2)3)21-13-15-8-5-6-11-27-15/h15-17H,4-14H2,1-3H3,(H2,21,22,23)
InChIKeyLOTGGNFDADUFDR-UHFFFAOYSA-N
XLogP1.53
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.53
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

2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035902
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide
CID 110049854
N,N-dimethyl-2-[[(2-methylpropylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 111777829
N,N-dimethyl-2-[[[[1-(2-methylpropyl)cyclobutyl]methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110046158
2-[[(cyclopent-3-en-1-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047195
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037263
2-[[[(1,1-dioxothiolan-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893738
2-[[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035356
2-[[(hexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111897236

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110035903) is 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CCOC1CC(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)C12CCC2.
What is the InChIKey of 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LOTGGNFDADUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-4-26-17-12-16(20(17)9-7-10-20)23-19(22-14-18(25)24(2)3)21-13-15-8-5-6-11-27-15/h15-17H,4-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 380.53 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).