N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide

C13H23IN4O2 — CID 119141513

IUPACN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
SMILESC#CCN/C(=N\CC(=O)N(C)C)NCC1CCCO1.I
InChIInChI=1S/C13H22N4O2.HI/c1-4-7-14-13(16-10-12(18)17(2)3)15-9-11-6-5-8-19-11;/h1,11H,5-10H2,2-3H3,(H2,14,15,16);1H
InChIKeyDWPGPSXVWALXPW-UHFFFAOYSA-N
MW394.26 g/mol
LogP0.04
Rot. Bonds5

About N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 119141513) has the molecular formula C13H23IN4O2 and a molecular weight of 394.26 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID119141513
Molecular FormulaC13H23IN4O2
Molecular Weight394.26 g/mol
Exact Mass394.09
IUPAC NameN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
SMILESC#CCN/C(=N\CC(=O)N(C)C)NCC1CCCO1.I
InChIInChI=1S/C13H22N4O2.HI/c1-4-7-14-13(16-10-12(18)17(2)3)15-9-11-6-5-8-19-11;/h1,11H,5-10H2,2-3H3,(H2,14,15,16);1H
InChIKeyDWPGPSXVWALXPW-UHFFFAOYSA-N
XLogP0.04
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111654805
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111654866
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(pentylamino)methylidene]amino]acetamide
CID 111538255
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
N,N-dimethyl-2-[[(2-methylpropylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 111777829
2-[[(butan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492222
2-[[(hexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111897236
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 110036784
N,N-dimethyl-2-[[(6-methylheptan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111540006
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037263

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide (CID 119141513) is N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide is C#CCN/C(=N\CC(=O)N(C)C)NCC1CCCO1.I.
What is the InChIKey of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is DWPGPSXVWALXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2.HI/c1-4-7-14-13(16-10-12(18)17(2)3)15-9-11-6-5-8-19-11;/h1,11H,5-10H2,2-3H3,(H2,14,15,16);1H.
What are the key properties of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 394.26 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 119141513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).