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

C20H34IN5O2S — CID 110041319

IUPAC2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1cccc(N2CCCC(N/C(=N/CC(=O)N(C)C)NCCSC)C2)c1.I
InChIInChI=1S/C20H33N5O2S.HI/c1-24(2)19(26)14-22-20(21-10-12-28-4)23-16-7-6-11-25(15-16)17-8-5-9-18(13-17)27-3;/h5,8-9,13,16H,6-7,10-12,14-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyGHBVHOVPTSBNIR-UHFFFAOYSA-N
MW535.50 g/mol
LogP2.27
Rot. Bonds8

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

2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110041319) has the molecular formula C20H34IN5O2S and a molecular weight of 535.50 g/mol. Its IUPAC name is 2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110041319
Molecular FormulaC20H34IN5O2S
Molecular Weight535.50 g/mol
Exact Mass535.15
IUPAC Name2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1cccc(N2CCCC(N/C(=N/CC(=O)N(C)C)NCCSC)C2)c1.I
InChIInChI=1S/C20H33N5O2S.HI/c1-24(2)19(26)14-22-20(21-10-12-28-4)23-16-7-6-11-25(15-16)17-8-5-9-18(13-17)27-3;/h5,8-9,13,16H,6-7,10-12,14-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyGHBVHOVPTSBNIR-UHFFFAOYSA-N
XLogP2.27
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
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-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041289
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041290
2-[[N'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041283
2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041238
N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110042103
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045494
2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041282
2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041265
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110040250
N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111994847
2-[[ethylamino-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365930
N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111996415

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110041319) is 2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1cccc(N2CCCC(N/C(=N/CC(=O)N(C)C)NCCSC)C2)c1.I.
What is the InChIKey of 2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is GHBVHOVPTSBNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S.HI/c1-24(2)19(26)14-22-20(21-10-12-28-4)23-16-7-6-11-25(15-16)17-8-5-9-18(13-17)27-3;/h5,8-9,13,16H,6-7,10-12,14-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 535.50 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110041319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).