N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

C18H29IN4O2S — CID 111748791

IUPACN-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C18H28N4O2S.HI/c1-19-18(21-12-17(23)20-9-11-24-2)22-10-8-15(13-22)14-25-16-6-4-3-5-7-16;/h3-7,15H,8-14H2,1-2H3,(H,19,21)(H,20,23);1H
InChIKeyQQCZPOUVSXJQKE-UHFFFAOYSA-N
MW492.43 g/mol
LogP2.06
Rot. Bonds8

About N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111748791) has the molecular formula C18H29IN4O2S and a molecular weight of 492.43 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111748791
Molecular FormulaC18H29IN4O2S
Molecular Weight492.43 g/mol
Exact Mass492.11
IUPAC NameN-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C18H28N4O2S.HI/c1-19-18(21-12-17(23)20-9-11-24-2)22-10-8-15(13-22)14-25-16-6-4-3-5-7-16;/h3-7,15H,8-14H2,1-2H3,(H,19,21)(H,20,23);1H
InChIKeyQQCZPOUVSXJQKE-UHFFFAOYSA-N
XLogP2.06
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 52.06
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-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235
N-(2-methoxyethyl)-2-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]acetamide
CID 111722929
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748660
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748661
N-(4-ethoxybutyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749529
N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749448
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749165

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (CID 111748791) is N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NCCOC)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is QQCZPOUVSXJQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S.HI/c1-19-18(21-12-17(23)20-9-11-24-2)22-10-8-15(13-22)14-25-16-6-4-3-5-7-16;/h3-7,15H,8-14H2,1-2H3,(H,19,21)(H,20,23);1H.
What are the key properties of N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 492.43 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111748791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).