N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C23H33IN6O — CID 111393912

About N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111393912) has the molecular formula C23H33IN6O and a molecular weight of 536.46 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111393912
• Molecular Formula: C23H33IN6O
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.18
• IUPAC Name: N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)Nc1cccc(C)n1)NCc1ccc(CN2CCCC2)cc1.I
• InChI: InChI=1S/C23H32N6O.HI/c1-18-6-5-7-21(27-18)28-22(30)12-13-25-23(24-2)26-16-19-8-10-20(11-9-19)17-29-14-3-4-15-29;/h5-11H,3-4,12-17H2,1-2H3,(H2,24,25,26)(H,27,28,30);1H
• InChIKey: YMOGASXLNOVHCM-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 81.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	3.30
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 N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111393912) is N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1cccc(C)n1)NCc1ccc(CN2CCCC2)cc1.I.

What is the InChIKey of N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is YMOGASXLNOVHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O.HI/c1-18-6-5-7-21(27-18)28-22(30)12-13-25-23(24-2)26-16-19-8-10-20(11-9-19)17-29-14-3-4-15-29;/h5-11H,3-4,12-17H2,1-2H3,(H2,24,25,26)(H,27,28,30);1H.

What are the key properties of N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111393912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).