N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide

C20H33IN4OS — CID 110044340

IUPACN,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCSCCN/C(=N\CC(=O)N(C)C)N1CCC(c2ccccc2)C(C)C1.I
InChIInChI=1S/C20H32N4OS.HI/c1-16-15-24(12-10-18(16)17-8-6-5-7-9-17)20(21-11-13-26-4)22-14-19(25)23(2)3;/h5-9,16,18H,10-15H2,1-4H3,(H,21,22);1H
InChIKeyDAVGIUCIZVAHDQ-UHFFFAOYSA-N
MW504.48 g/mol
LogP3.13
Rot. Bonds6

About N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110044340) has the molecular formula C20H33IN4OS and a molecular weight of 504.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110044340
Molecular FormulaC20H33IN4OS
Molecular Weight504.48 g/mol
Exact Mass504.14
IUPAC NameN,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCSCCN/C(=N\CC(=O)N(C)C)N1CCC(c2ccccc2)C(C)C1.I
InChIInChI=1S/C20H32N4OS.HI/c1-16-15-24(12-10-18(16)17-8-6-5-7-9-17)20(21-11-13-26-4)22-14-19(25)23(2)3;/h5-9,16,18H,10-15H2,1-4H3,(H,21,22);1H
InChIKeyDAVGIUCIZVAHDQ-UHFFFAOYSA-N
XLogP3.13
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylpropylamino)methylidene]amino]acetamide
CID 110044323
N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044338
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110050070
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-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
2-[[(3,4-dimethylpiperidin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049443
2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538827
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(3-phenylpyrrolidin-1-yl)methylidene]amino]acetamide
CID 111723403
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044016
2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111749654
2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111724775

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide (CID 110044340) is N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide is CSCCN/C(=N\CC(=O)N(C)C)N1CCC(c2ccccc2)C(C)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is DAVGIUCIZVAHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS.HI/c1-16-15-24(12-10-18(16)17-8-6-5-7-9-17)20(21-11-13-26-4)22-14-19(25)23(2)3;/h5-9,16,18H,10-15H2,1-4H3,(H,21,22);1H.
What are the key properties of N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110044340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).