1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine

C23H24F6N4O2 — CID 134099515

About 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine

1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine (PubChem CID 134099515) has the molecular formula C23H24F6N4O2 and a molecular weight of 502.46 g/mol. Its IUPAC name is 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine.

Molecular Properties

• Compound Name: 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine
• PubChem CID: 134099515
• Molecular Formula: C23H24F6N4O2
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.18
• IUPAC Name: 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine
• SMILES: N[C@H]1CCCC[C@@H]1N/C(=N\Cc1ccc2c(c1)OCO2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H24F6N4O2/c24-22(25,26)14-8-15(23(27,28)29)10-16(9-14)32-21(33-18-4-2-1-3-17(18)30)31-11-13-5-6-19-20(7-13)35-12-34-19/h5-10,17-18H,1-4,11-12,30H2,(H2,31,32,33)/t17-,18-/m0/s1
• InChIKey: SPFJSXLYQXHICN-ROUUACIJSA-N
• XLogP: 5.28
• TPSA: 80.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine?

The IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine (CID 134099515) is 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine.

What is the SMILES notation for 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine?

The canonical SMILES for 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine is N[C@H]1CCCC[C@@H]1N/C(=N\Cc1ccc2c(c1)OCO2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine?

The InChIKey is SPFJSXLYQXHICN-ROUUACIJSA-N. The full InChI is InChI=1S/C23H24F6N4O2/c24-22(25,26)14-8-15(23(27,28)29)10-16(9-14)32-21(33-18-4-2-1-3-17(18)30)31-11-13-5-6-19-20(7-13)35-12-34-19/h5-10,17-18H,1-4,11-12,30H2,(H2,31,32,33)/t17-,18-/m0/s1.

What are the key properties of 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine?

1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine has a molecular weight of 502.46 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 134099515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).