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

C17H33N5O3S — CID 119132394

IUPACN'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H33N5O3S/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)
InChIKeyAAAOWTUMKIXVHK-UHFFFAOYSA-N
MW387.55 g/mol
LogP0.03
Rot. Bonds4

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

N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 119132394) has the molecular formula C17H33N5O3S and a molecular weight of 387.55 g/mol. Its IUPAC name is N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID119132394
Molecular FormulaC17H33N5O3S
Molecular Weight387.55 g/mol
Exact Mass387.23
IUPAC NameN'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H33N5O3S/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)
InChIKeyAAAOWTUMKIXVHK-UHFFFAOYSA-N
XLogP0.03
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 50.03
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'}

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Related Compounds

N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119132393
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
ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163098
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109394976
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109482483
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
2-[[N-methyl-C-[4-(2-methylpropanoyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119132409
2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111090199
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide (CID 119132394) is N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is AAAOWTUMKIXVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O3S/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).
What are the key properties of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 387.55 g/mol, XLogP of 0.03, 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 is sourced from PubChem (CID 119132394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).