2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H39IN4O3 — CID 109390659

IUPAC2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOC1CC(N/C(=N/CC(=O)N(C)C)NCC2CCOC2)C1(CC)CC.I
InChIInChI=1S/C20H38N4O3.HI/c1-6-20(7-2)16(11-17(20)27-8-3)23-19(22-13-18(25)24(4)5)21-12-15-9-10-26-14-15;/h15-17H,6-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyPOPAXJHGEASZFV-UHFFFAOYSA-N
MW510.46 g/mol
LogP2.25
Rot. Bonds9

About 2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 109390659) has the molecular formula C20H39IN4O3 and a molecular weight of 510.46 g/mol. Its IUPAC name is 2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID109390659
Molecular FormulaC20H39IN4O3
Molecular Weight510.46 g/mol
Exact Mass510.21
IUPAC Name2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOC1CC(N/C(=N/CC(=O)N(C)C)NCC2CCOC2)C1(CC)CC.I
InChIInChI=1S/C20H38N4O3.HI/c1-6-20(7-2)16(11-17(20)27-8-3)23-19(22-13-18(25)24(4)5)21-12-15-9-10-26-14-15;/h15-17H,6-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyPOPAXJHGEASZFV-UHFFFAOYSA-N
XLogP2.25
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 52.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109390574
2-[[[(4,4-dimethylcyclohexyl)methylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036538
2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109390352
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 109390712
N,N-dimethyl-2-[[[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110033408
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111654805
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111907282
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042592
2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035902
2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906862
N,N-dimethyl-2-[[[[1-(2-methylpropyl)cyclopentyl]methylamino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 110045103
2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035903

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 109390659) is 2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOC1CC(N/C(=N/CC(=O)N(C)C)NCC2CCOC2)C1(CC)CC.I.
What is the InChIKey of 2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is POPAXJHGEASZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3.HI/c1-6-20(7-2)16(11-17(20)27-8-3)23-19(22-13-18(25)24(4)5)21-12-15-9-10-26-14-15;/h15-17H,6-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 510.46 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 109390659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).