2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H33IN4O — CID 111538827

IUPAC2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC1CC(C)CN(/C(=N/CC(=O)N(C)C)NCCc2ccccc2)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-16-12-17(2)15-24(14-16)20(22-13-19(25)23(3)4)21-11-10-18-8-6-5-7-9-18;/h5-9,16-17H,10-15H2,1-4H3,(H,21,22);1H
InChIKeyXZCXYQCQHLVAHF-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.86
Rot. Bonds5

About 2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111538827) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111538827
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC1CC(C)CN(/C(=N/CC(=O)N(C)C)NCCc2ccccc2)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-16-12-17(2)15-24(14-16)20(22-13-19(25)23(3)4)21-11-10-18-8-6-5-7-9-18;/h5-9,16-17H,10-15H2,1-4H3,(H,21,22);1H
InChIKeyXZCXYQCQHLVAHF-UHFFFAOYSA-N
XLogP2.86
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538801
2-[[(2-ethylthiomorpholin-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043748
2-[[(3,5-dimethylpiperidin-1-yl)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110053316
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541543
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492271
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 110044089
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539273
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046572
2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039840
N,N-dimethyl-2-[[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110050091
2-[[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046361

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111538827) is 2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC1CC(C)CN(/C(=N/CC(=O)N(C)C)NCCc2ccccc2)C1.I.
What is the InChIKey of 2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XZCXYQCQHLVAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-16-12-17(2)15-24(14-16)20(22-13-19(25)23(3)4)21-11-10-18-8-6-5-7-9-18;/h5-9,16-17H,10-15H2,1-4H3,(H,21,22);1H.
What are the key properties of 2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111538827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).