2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine

C23H25F9N6 — CID 143161420

About 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine

2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine (PubChem CID 143161420) has the molecular formula C23H25F9N6 and a molecular weight of 556.48 g/mol. Its IUPAC name is 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine.

Molecular Properties

• Compound Name: 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine
• PubChem CID: 143161420
• Molecular Formula: C23H25F9N6
• Molecular Weight: 556.48 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine
• SMILES: Cc1cc2c(cc1C(F)(F)F)NCCCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(=N/N)NN
• InChI: InChI=1S/C23H25F9N6/c1-12-7-16-18(11-17(12)23(30,31)32)35-5-2-3-19(16)38(20(36-33)37-34)6-4-13-8-14(21(24,25)26)10-15(9-13)22(27,28)29/h7-11,19,35H,2-6,33-34H2,1H3,(H,36,37)
• InChIKey: FHCYRSXCWMVOLH-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 91.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine?

The IUPAC name of 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine (CID 143161420) is 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine.

What is the SMILES notation for 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine?

The canonical SMILES for 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine is Cc1cc2c(cc1C(F)(F)F)NCCCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(=N/N)NN.

What is the InChIKey of 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine?

The InChIKey is FHCYRSXCWMVOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F9N6/c1-12-7-16-18(11-17(12)23(30,31)32)35-5-2-3-19(16)38(20(36-33)37-34)6-4-13-8-14(21(24,25)26)10-15(9-13)22(27,28)29/h7-11,19,35H,2-6,33-34H2,1H3,(H,36,37).

What are the key properties of 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine?

2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine has a molecular weight of 556.48 g/mol, XLogP of 5.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine is sourced from PubChem (CID 143161420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).