2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H33IN4O2S — CID 111496187

IUPAC2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-5-25-13-9-12-20-19(22-15-18(24)23(3)4)21-14-16(2)26-17-10-7-6-8-11-17;/h6-8,10-11,16H,5,9,12-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyVDJVBRDRWZNKBB-UHFFFAOYSA-N
MW508.47 g/mol
LogP2.84
Rot. Bonds11

About 2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111496187) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111496187
Molecular FormulaC19H33IN4O2S
Molecular Weight508.47 g/mol
Exact Mass508.14
IUPAC Name2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-5-25-13-9-12-20-19(22-15-18(24)23(3)4)21-14-16(2)26-17-10-7-6-8-11-17;/h6-8,10-11,16H,5,9,12-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyVDJVBRDRWZNKBB-UHFFFAOYSA-N
XLogP2.84
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 52.84
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-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111496178
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111981847
2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502516
2-[[(2-ethoxyethylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751604
2-[[(3-ethoxypropylamino)-[3-(N-ethylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365437
2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111968988
2-[[(3-ethoxypropylamino)-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110978831
2-[[(3-ethoxypropylamino)-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111517320
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111247906

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111496187) is 2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VDJVBRDRWZNKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-5-25-13-9-12-20-19(22-15-18(24)23(3)4)21-14-16(2)26-17-10-7-6-8-11-17;/h6-8,10-11,16H,5,9,12-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111496187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).