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

C22H38IN5O2S — CID 110040745

IUPAC2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCCN1CCC(N/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)CC1.I
InChIInChI=1S/C22H37N5O2S.HI/c1-26(2)21(28)18-24-22(23-12-17-30-20-8-5-4-6-9-20)25-19-10-14-27(15-11-19)13-7-16-29-3;/h4-6,8-9,19H,7,10-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyWIAUCTRVEGPYKY-UHFFFAOYSA-N
MW563.55 g/mol
LogP2.52
Rot. Bonds11

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

2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110040745) has the molecular formula C22H38IN5O2S and a molecular weight of 563.55 g/mol. Its IUPAC name is 2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110040745
Molecular FormulaC22H38IN5O2S
Molecular Weight563.55 g/mol
Exact Mass563.18
IUPAC Name2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCCN1CCC(N/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)CC1.I
InChIInChI=1S/C22H37N5O2S.HI/c1-26(2)21(28)18-24-22(23-12-17-30-20-8-5-4-6-9-20)25-19-10-14-27(15-11-19)13-7-16-29-3;/h4-6,8-9,19H,7,10-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyWIAUCTRVEGPYKY-UHFFFAOYSA-N
XLogP2.52
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.55
LogP ≤ 52.52
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-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040482
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111763983
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048786
2-[[[(1-butylpiperidin-4-yl)amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040497
2-[[(2-methoxyethylamino)-[[1-(2-methoxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040203
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040739
2-[[[[1-(2-methoxyethyl)piperidin-4-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040197
2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111766713
2-[[[[1-(2-methoxyethyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040221
2-[[(2-methoxyethylamino)-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039355
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038968

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110040745) is 2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCCN1CCC(N/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)CC1.I.
What is the InChIKey of 2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WIAUCTRVEGPYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2S.HI/c1-26(2)21(28)18-24-22(23-12-17-30-20-8-5-4-6-9-20)25-19-10-14-27(15-11-19)13-7-16-29-3;/h4-6,8-9,19H,7,10-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 563.55 g/mol, XLogP of 2.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110040745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).