2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C13H24F3IN4O — CID 111493201

IUPAC2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC1CCCCC1.I
InChIInChI=1S/C13H23F3N4O.HI/c1-17-12(19-10-6-4-3-5-7-10)18-8-11(21)20(2)9-13(14,15)16;/h10H,3-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyTXRVVEFCBGXLNY-UHFFFAOYSA-N
MW436.26 g/mol
LogP2.12
Rot. Bonds4

About 2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111493201) has the molecular formula C13H24F3IN4O and a molecular weight of 436.26 g/mol. Its IUPAC name is 2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111493201
Molecular FormulaC13H24F3IN4O
Molecular Weight436.26 g/mol
Exact Mass436.09
IUPAC Name2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC1CCCCC1.I
InChIInChI=1S/C13H23F3N4O.HI/c1-17-12(19-10-6-4-3-5-7-10)18-8-11(21)20(2)9-13(14,15)16;/h10H,3-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyTXRVVEFCBGXLNY-UHFFFAOYSA-N
XLogP2.12
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclohexylcarbamoyl)-2-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetamide
CID 47055622
N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376718
N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376719
N-cyclohexyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376888
N-cyclohexyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376889
2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109376954
N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376966
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377252
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377253
N-ethyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109377262
2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109377360
2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109377361

Frequently Asked Questions

What is the IUPAC name of 2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111493201) is 2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)NC1CCCCC1.I.
What is the InChIKey of 2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is TXRVVEFCBGXLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O.HI/c1-17-12(19-10-6-4-3-5-7-10)18-8-11(21)20(2)9-13(14,15)16;/h10H,3-9H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 436.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111493201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).