3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C21H36IN5O2 — CID 111347076

About 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111347076) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
• PubChem CID: 111347076
• Molecular Formula: C21H36IN5O2
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
• SMILES: CCCNC(=O)CCN/C(=N\C)NCC(c1cccc(OC)c1)N1CCCC1.I
• InChI: InChI=1S/C21H35N5O2.HI/c1-4-11-23-20(27)10-12-24-21(22-2)25-16-19(26-13-5-6-14-26)17-8-7-9-18(15-17)28-3;/h7-9,15,19H,4-6,10-14,16H2,1-3H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: WOZNSSBBCRHSDY-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?

The IUPAC name of 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111347076) is 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

What is the SMILES notation for 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?

The canonical SMILES for 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)NCC(c1cccc(OC)c1)N1CCCC1.I.

What is the InChIKey of 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?

The InChIKey is WOZNSSBBCRHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-4-11-23-20(27)10-12-24-21(22-2)25-16-19(26-13-5-6-14-26)17-8-7-9-18(15-17)28-3;/h7-9,15,19H,4-6,10-14,16H2,1-3H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?

3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111347076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).