N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C23H34IN5O4 — CID 109414100

About N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109414100) has the molecular formula C23H34IN5O4 and a molecular weight of 571.46 g/mol. Its IUPAC name is N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109414100
• Molecular Formula: C23H34IN5O4
• Molecular Weight: 571.46 g/mol
• Exact Mass: 571.17
• IUPAC Name: N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCOc1cccnc1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
• InChI: InChI=1S/C23H33N5O4.HI/c1-24-23(26-8-13-32-19-6-5-7-25-16-19)28-11-9-27(10-12-28)17-18-14-20(29-2)22(31-4)21(15-18)30-3;/h5-7,14-16H,8-13,17H2,1-4H3,(H,24,26);1H
• InChIKey: AIWVZBBPIYYQQI-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 80.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109414100) is N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCOc1cccnc1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I.

What is the InChIKey of N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is AIWVZBBPIYYQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4.HI/c1-24-23(26-8-13-32-19-6-5-7-25-16-19)28-11-9-27(10-12-28)17-18-14-20(29-2)22(31-4)21(15-18)30-3;/h5-7,14-16H,8-13,17H2,1-4H3,(H,24,26);1H.

What are the key properties of N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 571.46 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109414100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).