N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide

C18H32IN5O2S — CID 110962140

IUPACN-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(CCCN/C(=N\C)N1CCN(c2ccccc2)CC1)S(C)(=O)=O.I
InChIInChI=1S/C18H31N5O2S.HI/c1-4-23(26(3,24)25)12-8-11-20-18(19-2)22-15-13-21(14-16-22)17-9-6-5-7-10-17;/h5-7,9-10H,4,8,11-16H2,1-3H3,(H,19,20);1H
InChIKeyONJTWSSPIFJYPE-UHFFFAOYSA-N
MW509.46 g/mol
LogP1.67
Rot. Bonds7

About N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide

N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110962140) has the molecular formula C18H32IN5O2S and a molecular weight of 509.46 g/mol. Its IUPAC name is N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110962140
Molecular FormulaC18H32IN5O2S
Molecular Weight509.46 g/mol
Exact Mass509.13
IUPAC NameN-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(CCCN/C(=N\C)N1CCN(c2ccccc2)CC1)S(C)(=O)=O.I
InChIInChI=1S/C18H31N5O2S.HI/c1-4-23(26(3,24)25)12-8-11-20-18(19-2)22-15-13-21(14-16-22)17-9-6-5-7-10-17;/h5-7,9-10H,4,8,11-16H2,1-3H3,(H,19,20);1H
InChIKeyONJTWSSPIFJYPE-UHFFFAOYSA-N
XLogP1.67
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
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

N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234166
N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 111546909
4-(2-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177888
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450610
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961518
ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164791
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961274
N-(2-methoxyethyl)-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961380
N,N-dimethyl-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961891
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111154674
methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254572
N'-methyl-4-phenyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111546845

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 110962140) is N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide is CCN(CCCN/C(=N\C)N1CCN(c2ccccc2)CC1)S(C)(=O)=O.I.
What is the InChIKey of N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is ONJTWSSPIFJYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S.HI/c1-4-23(26(3,24)25)12-8-11-20-18(19-2)22-15-13-21(14-16-22)17-9-6-5-7-10-17;/h5-7,9-10H,4,8,11-16H2,1-3H3,(H,19,20);1H.
What are the key properties of N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.46 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).