2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H32IN5O4S — CID 110042479

IUPAC2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCC1CCN(/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCC(=O)N(C)C)C1.I
InChIInChI=1S/C19H31N5O4S.HI/c1-4-28-14-16-9-10-24(13-16)19(22-12-18(25)23(2)3)21-11-15-5-7-17(8-6-15)29(20,26)27;/h5-8,16H,4,9-14H2,1-3H3,(H,21,22)(H2,20,26,27);1H
InChIKeyVTFBMQRSSYQHCI-UHFFFAOYSA-N
MW553.47 g/mol
LogP0.84
Rot. Bonds8

About 2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110042479) has the molecular formula C19H32IN5O4S and a molecular weight of 553.47 g/mol. Its IUPAC name is 2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110042479
Molecular FormulaC19H32IN5O4S
Molecular Weight553.47 g/mol
Exact Mass553.12
IUPAC Name2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCC1CCN(/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCC(=O)N(C)C)C1.I
InChIInChI=1S/C19H31N5O4S.HI/c1-4-28-14-16-9-10-24(13-16)19(22-12-18(25)23(2)3)21-11-15-5-7-17(8-6-15)29(20,26)27;/h5-8,16H,4,9-14H2,1-3H3,(H,21,22)(H2,20,26,27);1H
InChIKeyVTFBMQRSSYQHCI-UHFFFAOYSA-N
XLogP0.84
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111421540
3-(ethoxymethyl)-N-ethyl-N'-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111985449
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111746455
N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 110043122
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042473
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206
2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049419
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527054
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523

Frequently Asked Questions

What is the IUPAC name of 2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110042479) is 2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCOCC1CCN(/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCC(=O)N(C)C)C1.I.
What is the InChIKey of 2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VTFBMQRSSYQHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4S.HI/c1-4-28-14-16-9-10-24(13-16)19(22-12-18(25)23(2)3)21-11-15-5-7-17(8-6-15)29(20,26)27;/h5-8,16H,4,9-14H2,1-3H3,(H,21,22)(H2,20,26,27);1H.
What are the key properties of 2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 553.47 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110042479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).