2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C17H32F3IN4O — CID 109482451

IUPAC2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C17H31F3N4O.HI/c1-13(9-10-14-7-5-4-6-8-14)23-16(21-2)22-11-15(25)24(3)12-17(18,19)20;/h13-14H,4-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyBTCRBABSZWMTKC-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.54
Rot. Bonds7

About 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 109482451) has the molecular formula C17H32F3IN4O and a molecular weight of 492.37 g/mol. Its IUPAC name is 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID109482451
Molecular FormulaC17H32F3IN4O
Molecular Weight492.37 g/mol
Exact Mass492.16
IUPAC Name2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C17H31F3N4O.HI/c1-13(9-10-14-7-5-4-6-8-14)23-16(21-2)22-11-15(25)24(3)12-17(18,19)20;/h13-14H,4-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyBTCRBABSZWMTKC-UHFFFAOYSA-N
XLogP3.54
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.54
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

2-(1-cyclohexylethylcarbamoylamino)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 71989850
2-[[(1S)-1-cyclohexylethyl]carbamoylamino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 97583987
2-[[(1R)-1-cyclohexylethyl]carbamoylamino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 97583988
N-cyclohexyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376888
N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 109377606
N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 109377610
N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109377611
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 109378375
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide
CID 109378376
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109442672
2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109473026
N-cyclohexyl-2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 109474888

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 109482451) is 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)CCC1CCCCC1.I.
What is the InChIKey of 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is BTCRBABSZWMTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O.HI/c1-13(9-10-14-7-5-4-6-8-14)23-16(21-2)22-11-15(25)24(3)12-17(18,19)20;/h13-14H,4-12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 492.37 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 109482451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).