N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C23H31IN4OS — CID 111749284

IUPACN-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C23H30N4OS.HI/c1-18(28)26-21-10-8-19(9-11-21)12-14-25-23(24-2)27-15-13-20(16-27)17-29-22-6-4-3-5-7-22;/h3-11,20H,12-17H2,1-2H3,(H,24,25)(H,26,28);1H
InChIKeyYPZDXKIPNDFHHC-UHFFFAOYSA-N
MW538.50 g/mol
LogP4.50
Rot. Bonds7

About N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111749284) has the molecular formula C23H31IN4OS and a molecular weight of 538.50 g/mol. Its IUPAC name is N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111749284
Molecular FormulaC23H31IN4OS
Molecular Weight538.50 g/mol
Exact Mass538.13
IUPAC NameN-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C23H30N4OS.HI/c1-18(28)26-21-10-8-19(9-11-21)12-14-25-23(24-2)27-15-13-20(16-27)17-29-22-6-4-3-5-7-22;/h3-11,20H,12-17H2,1-2H3,(H,24,25)(H,26,28);1H
InChIKeyYPZDXKIPNDFHHC-UHFFFAOYSA-N
XLogP4.50
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[2-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111152946
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749609
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748994
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749400
N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748964
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111748791
N'-methyl-N-(4-morpholin-4-ylbutyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748691

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111749284) is N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(/NCCc1ccc(NC(C)=O)cc1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is YPZDXKIPNDFHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS.HI/c1-18(28)26-21-10-8-19(9-11-21)12-14-25-23(24-2)27-15-13-20(16-27)17-29-22-6-4-3-5-7-22;/h3-11,20H,12-17H2,1-2H3,(H,24,25)(H,26,28);1H.
What are the key properties of N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 538.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111749284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).