2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C13H26F2IN5O3S — CID 119148662

IUPAC2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)C)NCC1CCN(S(=O)(=O)C(F)F)CC1.I
InChIInChI=1S/C13H25F2N5O3S.HI/c1-16-13(18-9-11(21)19(2)3)17-8-10-4-6-20(7-5-10)24(22,23)12(14)15;/h10,12H,4-9H2,1-3H3,(H2,16,17,18);1H
InChIKeyYQKNLDNDCPDSFM-UHFFFAOYSA-N
MW497.35 g/mol
LogP0.12
Rot. Bonds6

About 2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 119148662) has the molecular formula C13H26F2IN5O3S and a molecular weight of 497.35 g/mol. Its IUPAC name is 2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID119148662
Molecular FormulaC13H26F2IN5O3S
Molecular Weight497.35 g/mol
Exact Mass497.08
IUPAC Name2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)C)NCC1CCN(S(=O)(=O)C(F)F)CC1.I
InChIInChI=1S/C13H25F2N5O3S.HI/c1-16-13(18-9-11(21)19(2)3)17-8-10-4-6-20(7-5-10)24(22,23)12(14)15;/h10,12H,4-9H2,1-3H3,(H2,16,17,18);1H
InChIKeyYQKNLDNDCPDSFM-UHFFFAOYSA-N
XLogP0.12
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 50.12
H-Bond Donors ≤ 52
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

1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 119129581
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine
CID 119148642
N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111559615
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 119148644
4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119160245
(2R)-2-amino-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]propanamide
CID 119324850
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
CID 154865668
2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111559806
2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559360
2-[[butylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111560075

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 119148662) is 2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is C/N=C(\NCC(=O)N(C)C)NCC1CCN(S(=O)(=O)C(F)F)CC1.I.
What is the InChIKey of 2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is YQKNLDNDCPDSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2N5O3S.HI/c1-16-13(18-9-11(21)19(2)3)17-8-10-4-6-20(7-5-10)24(22,23)12(14)15;/h10,12H,4-9H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 497.35 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 119148662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).