2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H33IN4O2S — CID 111861023

IUPAC2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCOCCCN/C(=N\CC(=O)N(C)C)NCCc1cccs1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-4-5-12-24-13-7-10-19-18(21-15-17(23)22(2)3)20-11-9-16-8-6-14-25-16;/h6,8,14H,4-5,7,9-13,15H2,1-3H3,(H2,19,20,21);1H
InChIKeyGQGAMHJRLNSRDN-UHFFFAOYSA-N
MW496.46 g/mol
LogP2.74
Rot. Bonds12

About 2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111861023) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111861023
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCOCCCN/C(=N\CC(=O)N(C)C)NCCc1cccs1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-4-5-12-24-13-7-10-19-18(21-15-17(23)22(2)3)20-11-9-16-8-6-14-25-16;/h6,8,14H,4-5,7,9-13,15H2,1-3H3,(H2,19,20,21);1H
InChIKeyGQGAMHJRLNSRDN-UHFFFAOYSA-N
XLogP2.74
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043
2-[[(4-ethoxybutylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863155
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111861381
2-[[(2-methoxyethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491566
N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110046068
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532
2-[[(3-ethoxypropylamino)-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111517320
2-[[[2-(2-methoxyphenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111861496
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111351068
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110040152

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111861023) is 2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCOCCCN/C(=N\CC(=O)N(C)C)NCCc1cccs1.I.
What is the InChIKey of 2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is GQGAMHJRLNSRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-4-5-12-24-13-7-10-19-18(21-15-17(23)22(2)3)20-11-9-16-8-6-14-25-16;/h6,8,14H,4-5,7,9-13,15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111861023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).