N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide

C21H30IN5OS — CID 110046572

IUPACN,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCN(c2cccs2)CC1.I
InChIInChI=1S/C21H29N5OS.HI/c1-24(2)19(27)17-23-21(22-11-10-18-7-4-3-5-8-18)26-14-12-25(13-15-26)20-9-6-16-28-20;/h3-9,16H,10-15,17H2,1-2H3,(H,22,23);1H
InChIKeyGBBHOKBTNJYMAY-UHFFFAOYSA-N
MW527.48 g/mol
LogP2.76
Rot. Bonds6

About N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide (PubChem CID 110046572) has the molecular formula C21H30IN5OS and a molecular weight of 527.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
PubChem CID110046572
Molecular FormulaC21H30IN5OS
Molecular Weight527.48 g/mol
Exact Mass527.12
IUPAC NameN,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCN(c2cccs2)CC1.I
InChIInChI=1S/C21H29N5OS.HI/c1-24(2)19(27)17-23-21(22-11-10-18-7-4-3-5-8-18)26-14-12-25(13-15-26)20-9-6-16-28-20;/h3-9,16H,10-15,17H2,1-2H3,(H,22,23);1H
InChIKeyGBBHOKBTNJYMAY-UHFFFAOYSA-N
XLogP2.76
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
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'}

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Related Compounds

N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046594
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide
CID 110046575
N,N-dimethyl-2-[[pyrrolidin-1-yl-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111492931
2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538827
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539273
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541543
2-[[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046361
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492271
2-[[(2,2-dimethylthiomorpholin-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043787
2-[[(2-ethylthiomorpholin-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043748
N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110043942
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048077

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide (CID 110046572) is N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCN(c2cccs2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
The InChIKey is GBBHOKBTNJYMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.HI/c1-24(2)19(27)17-23-21(22-11-10-18-7-4-3-5-8-18)26-14-12-25(13-15-26)20-9-6-16-28-20;/h3-9,16H,10-15,17H2,1-2H3,(H,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide has a molecular weight of 527.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110046572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).