2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C23H33IN4O3S — CID 110043216

IUPAC2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCCOc1cccc(N/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)c1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-27(2)22(28)18-25-23(24-13-16-31-21-11-5-4-6-12-21)26-19-9-7-10-20(17-19)30-15-8-14-29-3;/h4-7,9-12,17H,8,13-16,18H2,1-3H3,(H2,24,25,26);1H
InChIKeyKFEXAMCBXPDWOB-UHFFFAOYSA-N
MW572.51 g/mol
LogP3.96
Rot. Bonds12

About 2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043216) has the molecular formula C23H33IN4O3S and a molecular weight of 572.51 g/mol. Its IUPAC name is 2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043216
Molecular FormulaC23H33IN4O3S
Molecular Weight572.51 g/mol
Exact Mass572.13
IUPAC Name2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCCOc1cccc(N/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)c1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-27(2)22(28)18-25-23(24-13-16-31-21-11-5-4-6-12-21)26-19-9-7-10-20(17-19)30-15-8-14-29-3;/h4-7,9-12,17H,8,13-16,18H2,1-3H3,(H2,24,25,26);1H
InChIKeyKFEXAMCBXPDWOB-UHFFFAOYSA-N
XLogP3.96
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 53.96
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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 109461788
2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043232
2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043233
2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043239
2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043218
2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040745
2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493725
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 109461974
N,N-dimethyl-2-[[(pentylamino)-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111765955
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043216) is 2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCCOc1cccc(N/C(=N/CC(=O)N(C)C)NCCSc2ccccc2)c1.I.
What is the InChIKey of 2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is KFEXAMCBXPDWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S.HI/c1-27(2)22(28)18-25-23(24-13-16-31-21-11-5-4-6-12-21)26-19-9-7-10-20(17-19)30-15-8-14-29-3;/h4-7,9-12,17H,8,13-16,18H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 572.51 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).