1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

C21H31BrN6 — CID 111275959

About 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111275959) has the molecular formula C21H31BrN6 and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111275959
• Molecular Formula: C21H31BrN6
• Molecular Weight: 447.43 g/mol
• Exact Mass: 446.18
• IUPAC Name: 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)N(C)Cc1ccccc1Br
• InChI: InChI=1S/C21H31BrN6/c1-3-23-21(27(2)16-17-10-6-7-11-18(17)22)24-14-9-13-20-26-25-19-12-5-4-8-15-28(19)20/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3,(H,23,24)
• InChIKey: QODMPRYJWROHRX-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.43
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111275959) is 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is CCN/C(=N\CCCc1nnc2n1CCCCC2)N(C)Cc1ccccc1Br.

What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The InChIKey is QODMPRYJWROHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN6/c1-3-23-21(27(2)16-17-10-6-7-11-18(17)22)24-14-9-13-20-26-25-19-12-5-4-8-15-28(19)20/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3,(H,23,24).

What are the key properties of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 447.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 111275959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).