2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H35IN4O3S — CID 110044016

IUPAC2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCCOC1CCN(/C(=N/CC(=O)N(C)C)NCCSC)CC1.I
InChIInChI=1S/C17H34N4O3S.HI/c1-20(2)16(22)14-19-17(18-8-13-25-4)21-9-6-15(7-10-21)24-12-5-11-23-3;/h15H,5-14H2,1-4H3,(H,18,19);1H
InChIKeyLWRYCVSEWDXFHY-UHFFFAOYSA-N
MW502.46 g/mol
LogP1.52
Rot. Bonds10

About 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044016) has the molecular formula C17H35IN4O3S and a molecular weight of 502.46 g/mol. Its IUPAC name is 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110044016
Molecular FormulaC17H35IN4O3S
Molecular Weight502.46 g/mol
Exact Mass502.15
IUPAC Name2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCCOC1CCN(/C(=N/CC(=O)N(C)C)NCCSC)CC1.I
InChIInChI=1S/C17H34N4O3S.HI/c1-20(2)16(22)14-19-17(18-8-13-25-4)21-9-6-15(7-10-21)24-12-5-11-23-3;/h15H,5-14H2,1-4H3,(H,18,19);1H
InChIKeyLWRYCVSEWDXFHY-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043999
2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043976
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044021
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043470
methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252150
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylsulfanylethyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044504
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037556
2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043056
2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046963
N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044340
2-[[(3-ethoxypropylamino)-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111421538
2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046964

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044016) is 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCCOC1CCN(/C(=N/CC(=O)N(C)C)NCCSC)CC1.I.
What is the InChIKey of 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LWRYCVSEWDXFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3S.HI/c1-20(2)16(22)14-19-17(18-8-13-25-4)21-9-6-15(7-10-21)24-12-5-11-23-3;/h15H,5-14H2,1-4H3,(H,18,19);1H.
What are the key properties of 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 502.46 g/mol, XLogP of 1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).