2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H38IN5OS — CID 110040482

IUPAC2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN1CCC(N/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)CC1.I
InChIInChI=1S/C22H37N5OS.HI/c1-4-5-14-27-15-11-19(12-16-27)25-22(24-18-21(28)26(2)3)23-13-17-29-20-9-7-6-8-10-20;/h6-10,19H,4-5,11-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyCJXMUIQZNWITOI-UHFFFAOYSA-N
MW547.55 g/mol
LogP3.28
Rot. Bonds10

About 2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110040482) has the molecular formula C22H38IN5OS and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110040482
Molecular FormulaC22H38IN5OS
Molecular Weight547.55 g/mol
Exact Mass547.18
IUPAC Name2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN1CCC(N/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)CC1.I
InChIInChI=1S/C22H37N5OS.HI/c1-4-5-14-27-15-11-19(12-16-27)25-22(24-18-21(28)26(2)3)23-13-17-29-20-9-7-6-8-10-20;/h6-10,19H,4-5,11-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyCJXMUIQZNWITOI-UHFFFAOYSA-N
XLogP3.28
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040745
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111763983
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
2-[[[(1-butylpiperidin-4-yl)amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040497
2-[[butylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111019180
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048786
N,N-dimethyl-2-[[(pentylamino)-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111765955
2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111766713
2-[[[(1-butylpiperidin-4-yl)amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040476
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038968
2-[[[[1-(2-methoxyethyl)piperidin-4-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040197
2-[[butylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042386

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110040482) is 2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN1CCC(N/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)CC1.I.
What is the InChIKey of 2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is CJXMUIQZNWITOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5OS.HI/c1-4-5-14-27-15-11-19(12-16-27)25-22(24-18-21(28)26(2)3)23-13-17-29-20-9-7-6-8-10-20;/h6-10,19H,4-5,11-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 547.55 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110040482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).