N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide

C21H31F3N4O2 — CID 111857867

IUPACN-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C21H31F3N4O2/c1-25-20(26-12-11-19(29)28-18-5-3-2-4-6-18)27-13-16-7-9-17(10-8-16)14-30-15-21(22,23)24/h7-10,18H,2-6,11-15H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyXXLNNDXZIFIXFT-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.27
Rot. Bonds9

About N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide

N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide (PubChem CID 111857867) has the molecular formula C21H31F3N4O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
PubChem CID111857867
Molecular FormulaC21H31F3N4O2
Molecular Weight428.50 g/mol
Exact Mass428.24
IUPAC NameN-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C21H31F3N4O2/c1-25-20(26-12-11-19(29)28-18-5-3-2-4-6-18)27-13-16-7-9-17(10-8-16)14-30-15-21(22,23)24/h7-10,18H,2-6,11-15H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyXXLNNDXZIFIXFT-UHFFFAOYSA-N
XLogP3.27
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.27
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'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111856506
N-cyclohexyl-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111183146
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111858022
N-cyclohexyl-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111854053
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948
ethyl 4-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111857761
2-cyclohexyl-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111870857
2-methyl-1-pent-3-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111587912
N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111635358
N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111229934
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide (CID 111857867) is N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCCCC1)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
The InChIKey is XXLNNDXZIFIXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O2/c1-25-20(26-12-11-19(29)28-18-5-3-2-4-6-18)27-13-16-7-9-17(10-8-16)14-30-15-21(22,23)24/h7-10,18H,2-6,11-15H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide has a molecular weight of 428.50 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111857867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).