N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide

C18H35IN4O4 — CID 110044710

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
SMILESCC(COC1CCOC1)N/C(=N\CC(=O)N(C)C)NCC1CCCCO1.I
InChIInChI=1S/C18H34N4O4.HI/c1-14(12-26-16-7-9-24-13-16)21-18(20-11-17(23)22(2)3)19-10-15-6-4-5-8-25-15;/h14-16H,4-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyXJIRYFASHRPFQJ-UHFFFAOYSA-N
MW498.41 g/mol
LogP0.99
Rot. Bonds8

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110044710) has the molecular formula C18H35IN4O4 and a molecular weight of 498.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID110044710
Molecular FormulaC18H35IN4O4
Molecular Weight498.41 g/mol
Exact Mass498.17
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
SMILESCC(COC1CCOC1)N/C(=N\CC(=O)N(C)C)NCC1CCCCO1.I
InChIInChI=1S/C18H34N4O4.HI/c1-14(12-26-16-7-9-24-13-16)21-18(20-11-17(23)22(2)3)19-10-15-6-4-5-8-25-15;/h14-16H,4-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyXJIRYFASHRPFQJ-UHFFFAOYSA-N
XLogP0.99
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(1-methoxypropan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906865
2-[[(butan-2-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044754
2-[[(cyclopentylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044690
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]acetamide
CID 110046025
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
CID 110044716
2-[[butylamino-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110044697
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide
CID 110044717
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide
CID 110044751
N,N-dimethyl-2-[[(2-methylpropylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 111777829
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037263
N,N-dimethyl-2-[[(6-methylheptan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111540006
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]acetamide
CID 110046061

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide (CID 110044710) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide is CC(COC1CCOC1)N/C(=N\CC(=O)N(C)C)NCC1CCCCO1.I.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is XJIRYFASHRPFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O4.HI/c1-14(12-26-16-7-9-24-13-16)21-18(20-11-17(23)22(2)3)19-10-15-6-4-5-8-25-15;/h14-16H,4-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110044710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).