2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine

C29H34F9N5O — CID 143539087

About 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine

2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine (PubChem CID 143539087) has the molecular formula C29H34F9N5O and a molecular weight of 639.61 g/mol. Its IUPAC name is 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine.

Molecular Properties

• Compound Name: 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine
• PubChem CID: 143539087
• Molecular Formula: C29H34F9N5O
• Molecular Weight: 639.61 g/mol
• Exact Mass: 639.26
• IUPAC Name: 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine
• SMILES: C=CCOC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(=N/N)NNC)C1CCCCC1
• InChI: InChI=1S/C29H34F9N5O/c1-3-11-44-25(19-7-5-4-6-8-19)24-10-9-21(27(30,31)32)14-20(24)17-43(26(41-39)42-40-2)16-18-12-22(28(33,34)35)15-23(13-18)29(36,37)38/h3,9-10,12-15,19,25,40H,1,4-8,11,16-17,39H2,2H3,(H,41,42)
• InChIKey: VUHVBLOZIFQHQB-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 74.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine?

The IUPAC name of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine (CID 143539087) is 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine.

What is the SMILES notation for 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine?

The canonical SMILES for 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine is C=CCOC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(=N/N)NNC)C1CCCCC1.

What is the InChIKey of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine?

The InChIKey is VUHVBLOZIFQHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F9N5O/c1-3-11-44-25(19-7-5-4-6-8-19)24-10-9-21(27(30,31)32)14-20(24)17-43(26(41-39)42-40-2)16-18-12-22(28(33,34)35)15-23(13-18)29(36,37)38/h3,9-10,12-15,19,25,40H,1,4-8,11,16-17,39H2,2H3,(H,41,42).

What are the key properties of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine?

2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine has a molecular weight of 639.61 g/mol, XLogP of 7.52, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(prop-2-enoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine is sourced from PubChem (CID 143539087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).