2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C20H34N6O2 — CID 110036213

About 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110036213) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
• PubChem CID: 110036213
• Molecular Formula: C20H34N6O2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.27
• IUPAC Name: 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
• SMILES: CCc1nn(C)c(OC)c1C/N=C(\NCC(=O)N(C)C)NC1CC2CCC1C2
• InChI: InChI=1S/C20H34N6O2/c1-6-16-15(19(28-5)26(4)24-16)11-21-20(22-12-18(27)25(2)3)23-17-10-13-7-8-14(17)9-13/h13-14,17H,6-12H2,1-5H3,(H2,21,22,23)
• InChIKey: AXIHJLLUBQNCMB-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110036213) is 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCc1nn(C)c(OC)c1C/N=C(\NCC(=O)N(C)C)NC1CC2CCC1C2.

What is the InChIKey of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The InChIKey is AXIHJLLUBQNCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2/c1-6-16-15(19(28-5)26(4)24-16)11-21-20(22-12-18(27)25(2)3)23-17-10-13-7-8-14(17)9-13/h13-14,17H,6-12H2,1-5H3,(H2,21,22,23).

What are the key properties of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 390.53 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110036213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).