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

C17H31F3N4O — CID 109482452

IUPAC2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)CCC1CCCCC1
InChIInChI=1S/C17H31F3N4O/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)
InChIKeyODXNMFGQMGJGEU-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.92
Rot. Bonds7

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

2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 109482452) has the molecular formula C17H31F3N4O and a molecular weight of 364.46 g/mol. Its IUPAC name is 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID109482452
Molecular FormulaC17H31F3N4O
Molecular Weight364.46 g/mol
Exact Mass364.24
IUPAC Name2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)CCC1CCCCC1
InChIInChI=1S/C17H31F3N4O/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)
InChIKeyODXNMFGQMGJGEU-UHFFFAOYSA-N
XLogP2.92
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.92
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'}

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Related Compounds

2-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111671035
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500322
2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500521
2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501587
2-[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109482625
1-(4-cyclohexylbutan-2-yl)-2,3-dimethylguanidine;hydroiodide
CID 109482303
1-(4-cyclohexylbutan-2-yl)-3-cyclopropyl-2-methylguanidine
CID 109482315
N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide
CID 111501505
1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 109482667
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500638
4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 109482722
N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111501504

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?
The IUPAC name of 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 109482452) is 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)CCC1CCCCC1.
What is the InChIKey of 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ODXNMFGQMGJGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O/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).
What are the key properties of 2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 364.46 g/mol, XLogP of 2.92, 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 is sourced from PubChem (CID 109482452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).