2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H29IN4OS — CID 110044384

IUPAC2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N(C)CCc1cccs1.I
InChIInChI=1S/C16H28N4OS.HI/c1-6-13(2)18-16(17-12-15(21)19(3)4)20(5)10-9-14-8-7-11-22-14;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,17,18);1H
InChIKeyUBXTVWNLBMOQAR-UHFFFAOYSA-N
MW452.41 g/mol
LogP2.67
Rot. Bonds7

About 2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044384) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110044384
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N(C)CCc1cccs1.I
InChIInChI=1S/C16H28N4OS.HI/c1-6-13(2)18-16(17-12-15(21)19(3)4)20(5)10-9-14-8-7-11-22-14;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,17,18);1H
InChIKeyUBXTVWNLBMOQAR-UHFFFAOYSA-N
XLogP2.67
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110044385
2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492665
2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038113
2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037608
2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037725
2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110038523
2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111286106
2-[[[5-(diethylamino)pentan-2-ylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111860159
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037752
N,N-dimethyl-2-[[pyrrolidin-1-yl-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111492931
N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110049737

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044384) is 2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)N(C)CCc1cccs1.I.
What is the InChIKey of 2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is UBXTVWNLBMOQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-6-13(2)18-16(17-12-15(21)19(3)4)20(5)10-9-14-8-7-11-22-14;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,17,18);1H.
What are the key properties of 2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).