N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide

C21H32N6O2 — CID 111278417

About N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide

N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide (PubChem CID 111278417) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
• PubChem CID: 111278417
• Molecular Formula: C21H32N6O2
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.26
• IUPAC Name: N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
• SMILES: CCN/C(=N\CCCn1nc(C)cc1C)NCCNC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C21H32N6O2/c1-5-22-21(24-11-6-14-27-17(3)15-16(2)26-27)25-13-12-23-20(28)18-7-9-19(29-4)10-8-18/h7-10,15H,5-6,11-14H2,1-4H3,(H,23,28)(H2,22,24,25)
• InChIKey: XJDUVTNUJKEUPS-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 92.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
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-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide?

The IUPAC name of N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide (CID 111278417) is N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide.

What is the SMILES notation for N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide?

The canonical SMILES for N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide is CCN/C(=N\CCCn1nc(C)cc1C)NCCNC(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide?

The InChIKey is XJDUVTNUJKEUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-5-22-21(24-11-6-14-27-17(3)15-16(2)26-27)25-13-12-23-20(28)18-7-9-19(29-4)10-8-18/h7-10,15H,5-6,11-14H2,1-4H3,(H,23,28)(H2,22,24,25).

What are the key properties of N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide?

N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide has a molecular weight of 400.53 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 111278417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).