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

C19H34N6 — CID 109453764

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

N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide (PubChem CID 109453764) has the molecular formula C19H34N6 and a molecular weight of 346.52 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide
• PubChem CID: 109453764
• Molecular Formula: C19H34N6
• Molecular Weight: 346.52 g/mol
• Exact Mass: 346.28
• IUPAC Name: N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide
• SMILES: CCN/C(=N\CCc1nnc2n1CCCCC2)N1CC(C)(C)C1(C)C
• InChI: InChI=1S/C19H34N6/c1-6-20-17(25-14-18(2,3)19(25,4)5)21-12-11-16-23-22-15-10-8-7-9-13-24(15)16/h6-14H2,1-5H3,(H,20,21)
• InChIKey: PDIRWRWNJCDDBW-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.52
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
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 N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide?

The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide (CID 109453764) is N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide.

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

The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide is CCN/C(=N\CCc1nnc2n1CCCCC2)N1CC(C)(C)C1(C)C.

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

The InChIKey is PDIRWRWNJCDDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6/c1-6-20-17(25-14-18(2,3)19(25,4)5)21-12-11-16-23-22-15-10-8-7-9-13-24(15)16/h6-14H2,1-5H3,(H,20,21).

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

N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide has a molecular weight of 346.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide is sourced from PubChem (CID 109453764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).