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

C17H29IN4O3S — CID 110044736

IUPACN,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(COC1CCOC1)N/C(=N\CC(=O)N(C)C)NCc1cccs1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-13(11-24-14-6-7-23-12-14)20-17(19-10-16(22)21(2)3)18-9-15-5-4-8-25-15;/h4-5,8,13-14H,6-7,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyMJOJVYXLWLHNAL-UHFFFAOYSA-N
MW496.42 g/mol
LogP1.68
Rot. Bonds8

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

N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110044736) has the molecular formula C17H29IN4O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110044736
Molecular FormulaC17H29IN4O3S
Molecular Weight496.42 g/mol
Exact Mass496.10
IUPAC NameN,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(COC1CCOC1)N/C(=N\CC(=O)N(C)C)NCc1cccs1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-13(11-24-14-6-7-23-12-14)20-17(19-10-16(22)21(2)3)18-9-15-5-4-8-25-15;/h4-5,8,13-14H,6-7,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyMJOJVYXLWLHNAL-UHFFFAOYSA-N
XLogP1.68
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.68
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-[[(butan-2-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044754
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
2-[[(cyclopentylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044690
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044694
N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110046068
2-[[[(1-cyclopropyl-2-methoxyethyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048733
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
CID 110044710
N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110047647
N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
CID 110044727

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110044736) is N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CC(COC1CCOC1)N/C(=N\CC(=O)N(C)C)NCc1cccs1.I.
What is the InChIKey of N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is MJOJVYXLWLHNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S.HI/c1-13(11-24-14-6-7-23-12-14)20-17(19-10-16(22)21(2)3)18-9-15-5-4-8-25-15;/h4-5,8,13-14H,6-7,9-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 496.42 g/mol, XLogP of 1.68, 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-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110044736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).