N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide

C25H38N6O — CID 111527433

About N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111527433) has the molecular formula C25H38N6O and a molecular weight of 438.62 g/mol. Its IUPAC name is N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
• PubChem CID: 111527433
• Molecular Formula: C25H38N6O
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.31
• IUPAC Name: N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCC(COCc2ccccc2)C1
• InChI: InChI=1S/C25H38N6O/c1-2-26-25(27-15-9-13-24-29-28-23-12-7-4-8-16-31(23)24)30-17-14-22(18-30)20-32-19-21-10-5-3-6-11-21/h3,5-6,10-11,22H,2,4,7-9,12-20H2,1H3,(H,26,27)
• InChIKey: XBKHNCJKVFTLIQ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide?

The IUPAC name of N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide (CID 111527433) is N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide?

The canonical SMILES for N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCC(COCc2ccccc2)C1.

What is the InChIKey of N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide?

The InChIKey is XBKHNCJKVFTLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O/c1-2-26-25(27-15-9-13-24-29-28-23-12-7-4-8-16-31(23)24)30-17-14-22(18-30)20-32-19-21-10-5-3-6-11-21/h3,5-6,10-11,22H,2,4,7-9,12-20H2,1H3,(H,26,27).

What are the key properties of N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide?

N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 438.62 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111527433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).