N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide

C18H25F3N4O2 — CID 111847539

IUPACN-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H25F3N4O2/c1-22-17(24-12-16(26)25-14-8-3-2-4-9-14)23-11-13-7-5-6-10-15(13)27-18(19,20)21/h5-7,10,14H,2-4,8-9,11-12H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyCJYXUXMENUOBMR-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.70
Rot. Bonds6

About N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide

N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111847539) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111847539
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC NameN-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H25F3N4O2/c1-22-17(24-12-16(26)25-14-8-3-2-4-9-14)23-11-13-7-5-6-10-15(13)27-18(19,20)21/h5-7,10,14H,2-4,8-9,11-12H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyCJYXUXMENUOBMR-UHFFFAOYSA-N
XLogP2.70
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-cyclohexyl-2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111865007
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111690332
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111690331
N-cyclohexyl-2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111375534
N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111849548
N-cyclohexyl-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111856506
N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111671010
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[(2-cyclobutyloxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 111625898
N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111635358
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111847539) is N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC1CCCCC1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is CJYXUXMENUOBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-22-17(24-12-16(26)25-14-8-3-2-4-9-14)23-11-13-7-5-6-10-15(13)27-18(19,20)21/h5-7,10,14H,2-4,8-9,11-12H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 386.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111847539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).