2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C14H29IN4O3 — CID 111906862

IUPAC2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCC(C)N/C(=N\CC(=O)N(C)C)NCC1CCOC1.I
InChIInChI=1S/C14H28N4O3.HI/c1-11(9-20-4)17-14(16-8-13(19)18(2)3)15-7-12-5-6-21-10-12;/h11-12H,5-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyZYHAKLRPMIRSJS-UHFFFAOYSA-N
MW428.32 g/mol
LogP0.30
Rot. Bonds7

About 2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111906862) has the molecular formula C14H29IN4O3 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111906862
Molecular FormulaC14H29IN4O3
Molecular Weight428.32 g/mol
Exact Mass428.13
IUPAC Name2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCC(C)N/C(=N\CC(=O)N(C)C)NCC1CCOC1.I
InChIInChI=1S/C14H28N4O3.HI/c1-11(9-20-4)17-14(16-8-13(19)18(2)3)15-7-12-5-6-21-10-12;/h11-12H,5-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyZYHAKLRPMIRSJS-UHFFFAOYSA-N
XLogP0.30
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 50.30
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-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043696
N,N-dimethyl-2-[[(octan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 111905753
2-[[[(4,4-dimethylcyclohexyl)methylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036538
2-[[(1-methoxypropan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906865
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906924
2-[[(butan-2-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044754
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
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
CID 110044710
N,N-dimethyl-2-[[[[1-(2-methylpropyl)cyclopentyl]methylamino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 110045103
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
CID 110044716
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110036804

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111906862) is 2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCC(C)N/C(=N\CC(=O)N(C)C)NCC1CCOC1.I.
What is the InChIKey of 2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ZYHAKLRPMIRSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3.HI/c1-11(9-20-4)17-14(16-8-13(19)18(2)3)15-7-12-5-6-21-10-12;/h11-12H,5-10H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111906862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).