N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C25H41IN4O3 — CID 109449334

About N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449334) has the molecular formula C25H41IN4O3 and a molecular weight of 572.53 g/mol. Its IUPAC name is N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449334
• Molecular Formula: C25H41IN4O3
• Molecular Weight: 572.53 g/mol
• Exact Mass: 572.22
• IUPAC Name: N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCN(c2ccccc2OC)C1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C25H40N4O3.HI/c1-26-25(28-14-11-21(12-15-28)32-19-22-7-5-6-16-31-22)27-17-20-10-13-29(18-20)23-8-3-4-9-24(23)30-2;/h3-4,8-9,20-22H,5-7,10-19H2,1-2H3,(H,26,27);1H
• InChIKey: YXIOPCXBTLVYKC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 58.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109449334) is N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(c2ccccc2OC)C1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is YXIOPCXBTLVYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3.HI/c1-26-25(28-14-11-21(12-15-28)32-19-22-7-5-6-16-31-22)27-17-20-10-13-29(18-20)23-8-3-4-9-24(23)30-2;/h3-4,8-9,20-22H,5-7,10-19H2,1-2H3,(H,26,27);1H.

What are the key properties of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 572.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).