N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide

C23H33N5O2S — CID 111011573

About N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide

N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide (PubChem CID 111011573) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
• PubChem CID: 111011573
• Molecular Formula: C23H33N5O2S
• Molecular Weight: 443.62 g/mol
• Exact Mass: 443.24
• IUPAC Name: N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCNC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C23H33N5O2S/c1-3-24-23(26-13-12-25-22(29)18-8-10-19(30-2)11-9-18)27-17-20(21-7-6-16-31-21)28-14-4-5-15-28/h6-11,16,20H,3-5,12-15,17H2,1-2H3,(H,25,29)(H2,24,26,27)
• InChIKey: QFHOKIIQAOGBAA-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.62
LogP ≤ 5	2.88
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-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide?

The IUPAC name of N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide (CID 111011573) is N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide?

The canonical SMILES for N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCNC(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide?

The InChIKey is QFHOKIIQAOGBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-3-24-23(26-13-12-25-22(29)18-8-10-19(30-2)11-9-18)27-17-20(21-7-6-16-31-21)28-14-4-5-15-28/h6-11,16,20H,3-5,12-15,17H2,1-2H3,(H,25,29)(H2,24,26,27).

What are the key properties of N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide?

N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide has a molecular weight of 443.62 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 111011573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).