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

C22H36N4O3S — CID 110043999

IUPAC2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCCOC1CCN(/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)CC1
InChIInChI=1S/C22H36N4O3S/c1-25(2)21(27)18-24-22(23-12-17-30-20-8-5-4-6-9-20)26-13-10-19(11-14-26)29-16-7-15-28-3/h4-6,8-9,19H,7,10-18H2,1-3H3,(H,23,24)
InChIKeyIJSAGMCRQBHTSP-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.33
Rot. Bonds11

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

2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110043999) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110043999
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCCOC1CCN(/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)CC1
InChIInChI=1S/C22H36N4O3S/c1-25(2)21(27)18-24-22(23-12-17-30-20-8-5-4-6-9-20)26-13-10-19(11-14-26)29-16-7-15-28-3/h4-6,8-9,19H,7,10-18H2,1-3H3,(H,23,24)
InChIKeyIJSAGMCRQBHTSP-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.33
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'}

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Related Compounds

2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044016
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037556
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044021
2-[[(cyclopentylamino)-[4-(3-methoxypropoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043976
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040745
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541543
2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111749654
2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043216
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-(4-phenoxypiperidin-1-yl)methylidene]amino]acetamide
CID 110042829
2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110048837
2-[[(2-methoxyethylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111541262

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110043999) is 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is COCCCOC1CCN(/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)CC1.
What is the InChIKey of 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is IJSAGMCRQBHTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-25(2)21(27)18-24-22(23-12-17-30-20-8-5-4-6-9-20)26-13-10-19(11-14-26)29-16-7-15-28-3/h4-6,8-9,19H,7,10-18H2,1-3H3,(H,23,24).
What are the key properties of 2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 436.62 g/mol, XLogP of 2.33, 11 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-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110043999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).