1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

C18H28F3N5O — CID 143539111

IUPAC1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOC(c1ccc(C(F)(F)F)cc1C/N=C(\N)NN(C)N)C1CCCCC1
InChIInChI=1S/C18H28F3N5O/c1-26(23)25-17(22)24-11-13-10-14(18(19,20)21)8-9-15(13)16(27-2)12-6-4-3-5-7-12/h8-10,12,16H,3-7,11,23H2,1-2H3,(H3,22,24,25)
InChIKeyJQLFHJHTNACAPN-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.10
Rot. Bonds6

About 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 143539111) has the molecular formula C18H28F3N5O and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID143539111
Molecular FormulaC18H28F3N5O
Molecular Weight387.45 g/mol
Exact Mass387.22
IUPAC Name1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOC(c1ccc(C(F)(F)F)cc1C/N=C(\N)NN(C)N)C1CCCCC1
InChIInChI=1S/C18H28F3N5O/c1-26(23)25-17(22)24-11-13-10-14(18(19,20)21)8-9-15(13)16(27-2)12-6-4-3-5-7-12/h8-10,12,16H,3-7,11,23H2,1-2H3,(H3,22,24,25)
InChIKeyJQLFHJHTNACAPN-UHFFFAOYSA-N
XLogP3.10
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 143539111) is 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is COC(c1ccc(C(F)(F)F)cc1C/N=C(\N)NN(C)N)C1CCCCC1.
What is the InChIKey of 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is JQLFHJHTNACAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O/c1-26(23)25-17(22)24-11-13-10-14(18(19,20)21)8-9-15(13)16(27-2)12-6-4-3-5-7-12/h8-10,12,16H,3-7,11,23H2,1-2H3,(H3,22,24,25).
What are the key properties of 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 387.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(methyl)amino]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 143539111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).