N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C17H34IN5O3S — CID 119132393

IUPACN'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(=O)C(C)C)CC1.I
InChIInChI=1S/C17H33N5O3S.HI/c1-14(2)16(23)20-9-11-21(12-10-20)17(18-3)19-13-15-5-7-22(8-6-15)26(4,24)25;/h14-15H,5-13H2,1-4H3,(H,18,19);1H
InChIKeyUFMMVUIQYRKOKT-UHFFFAOYSA-N
MW515.46 g/mol
LogP0.65
Rot. Bonds4

About N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119132393) has the molecular formula C17H34IN5O3S and a molecular weight of 515.46 g/mol. Its IUPAC name is N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119132393
Molecular FormulaC17H34IN5O3S
Molecular Weight515.46 g/mol
Exact Mass515.14
IUPAC NameN'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(=O)C(C)C)CC1.I
InChIInChI=1S/C17H33N5O3S.HI/c1-14(2)16(23)20-9-11-21(12-10-20)17(18-3)19-13-15-5-7-22(8-6-15)26(4,24)25;/h14-15H,5-13H2,1-4H3,(H,18,19);1H
InChIKeyUFMMVUIQYRKOKT-UHFFFAOYSA-N
XLogP0.65
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 119132394
4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119160245
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733449
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111367413
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109482483
2-[[N-methyl-C-[4-(2-methylpropanoyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119132409
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163098
tert-butyl N-[3-[[N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885840
1-(4-ethylcyclohexyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394227

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 119132393) is N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(=O)C(C)C)CC1.I.
What is the InChIKey of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UFMMVUIQYRKOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O3S.HI/c1-14(2)16(23)20-9-11-21(12-10-20)17(18-3)19-13-15-5-7-22(8-6-15)26(4,24)25;/h14-15H,5-13H2,1-4H3,(H,18,19);1H.
What are the key properties of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 515.46 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119132393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).