N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

C21H36IN5O — CID 111326921

About N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111326921) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111326921
• Molecular Formula: C21H36IN5O
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCC(C)NC(=O)CCN/C(=N\C)NCC(c1ccccc1)N1CCCC1.I
• InChI: InChI=1S/C21H35N5O.HI/c1-4-17(2)25-20(27)12-13-23-21(22-3)24-16-19(26-14-8-9-15-26)18-10-6-5-7-11-18;/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3,(H,25,27)(H2,22,23,24);1H
• InChIKey: JMIVQKVOIMVTHC-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111326921) is N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)NCC(c1ccccc1)N1CCCC1.I.

What is the InChIKey of N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is JMIVQKVOIMVTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-4-17(2)25-20(27)12-13-23-21(22-3)24-16-19(26-14-8-9-15-26)18-10-6-5-7-11-18;/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3,(H,25,27)(H2,22,23,24);1H.

What are the key properties of N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111326921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).