N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide

C20H33IN4O3S — CID 111512709

IUPACN'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C20H32N4O3S.HI/c1-21-20(22-10-16-27-17-18-28(2,25)26)24-14-12-23(13-15-24)11-6-9-19-7-4-3-5-8-19;/h3-9H,10-18H2,1-2H3,(H,21,22);1H/b9-6+;
InChIKeyYJHLHLDTIPEHEP-MLBSPLJJSA-N
MW536.48 g/mol
LogP1.57
Rot. Bonds9

About N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111512709) has the molecular formula C20H33IN4O3S and a molecular weight of 536.48 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111512709
Molecular FormulaC20H33IN4O3S
Molecular Weight536.48 g/mol
Exact Mass536.13
IUPAC NameN'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C20H32N4O3S.HI/c1-21-20(22-10-16-27-17-18-28(2,25)26)24-14-12-23(13-15-24)11-6-9-19-7-4-3-5-8-19;/h3-9H,10-18H2,1-2H3,(H,21,22);1H/b9-6+;
InChIKeyYJHLHLDTIPEHEP-MLBSPLJJSA-N
XLogP1.57
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
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

N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512710
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218390
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218572
3-[[N-methyl-C-[4-(3-phenylprop-2-enyl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111218370
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111518151
N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516164
N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111218531
N-ethyl-N'-(3-methylsulfonylpropyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218607
ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 111218301
2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111218395
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218338
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111517656

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (CID 111512709) is N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCOCCS(C)(=O)=O)N1CCN(C/C=C/c2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is YJHLHLDTIPEHEP-MLBSPLJJSA-N. The full InChI is InChI=1S/C20H32N4O3S.HI/c1-21-20(22-10-16-27-17-18-28(2,25)26)24-14-12-23(13-15-24)11-6-9-19-7-4-3-5-8-19;/h3-9H,10-18H2,1-2H3,(H,21,22);1H/b9-6+;.
What are the key properties of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 536.48 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111512709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).