N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide

C15H33IN4O3S — CID 111516164

IUPACN'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCN(CC(C)C)CC1.I
InChIInChI=1S/C15H32N4O3S.HI/c1-14(2)13-18-6-8-19(9-7-18)15(16-3)17-5-10-22-11-12-23(4,20)21;/h14H,5-13H2,1-4H3,(H,16,17);1H
InChIKeyXPXHSUBQXCKRLU-UHFFFAOYSA-N
MW476.43 g/mol
LogP0.51
Rot. Bonds8

About N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111516164) has the molecular formula C15H33IN4O3S and a molecular weight of 476.43 g/mol. Its IUPAC name is N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111516164
Molecular FormulaC15H33IN4O3S
Molecular Weight476.43 g/mol
Exact Mass476.13
IUPAC NameN'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCN(CC(C)C)CC1.I
InChIInChI=1S/C15H32N4O3S.HI/c1-14(2)13-18-6-8-19(9-7-18)15(16-3)17-5-10-22-11-12-23(4,20)21;/h14H,5-13H2,1-4H3,(H,16,17);1H
InChIKeyXPXHSUBQXCKRLU-UHFFFAOYSA-N
XLogP0.51
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 50.51
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',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111512533
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111517656
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111512709
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111518151
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512710
ethyl 1-[N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511095
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111517760
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide
CID 111517761
2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111327006
1-butan-2-yl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111492005
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111513028
N-amino-N'-methyl-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 104881910

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111516164) is N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCOCCS(C)(=O)=O)N1CCN(CC(C)C)CC1.I.
What is the InChIKey of N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XPXHSUBQXCKRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O3S.HI/c1-14(2)13-18-6-8-19(9-7-18)15(16-3)17-5-10-22-11-12-23(4,20)21;/h14H,5-13H2,1-4H3,(H,16,17);1H.
What are the key properties of N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111516164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).