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

C16H31IN4O3 — CID 110044716

IUPACN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)COC1CCOC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-12(2)8-17-16(18-9-15(21)20(4)5)19-13(3)10-23-14-6-7-22-11-14;/h13-14H,1,6-11H2,2-5H3,(H2,17,18,19);1H
InChIKeyQURDOABIMRQMQZ-UHFFFAOYSA-N
MW454.35 g/mol
LogP1.00
Rot. Bonds8

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

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110044716) has the molecular formula C16H31IN4O3 and a molecular weight of 454.35 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID110044716
Molecular FormulaC16H31IN4O3
Molecular Weight454.35 g/mol
Exact Mass454.14
IUPAC NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)COC1CCOC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-12(2)8-17-16(18-9-15(21)20(4)5)19-13(3)10-23-14-6-7-22-11-14;/h13-14H,1,6-11H2,2-5H3,(H2,17,18,19);1H
InChIKeyQURDOABIMRQMQZ-UHFFFAOYSA-N
XLogP1.00
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 51.00
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide
CID 110044717
2-[[(butan-2-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044754
2-[[butylamino-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110044697
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide
CID 110044751
2-[[(cyclopentylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044690
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-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044736
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044694
2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906862
N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
CID 110044727
2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111195440
2-[[(2-cycloheptyloxyethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111576474

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide (CID 110044716) is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)COC1CCOC1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is QURDOABIMRQMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3.HI/c1-12(2)8-17-16(18-9-15(21)20(4)5)19-13(3)10-23-14-6-7-22-11-14;/h13-14H,1,6-11H2,2-5H3,(H2,17,18,19);1H.
What are the key properties of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 454.35 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110044716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).