N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C24H35IN6O — CID 111290858

About N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111290858) has the molecular formula C24H35IN6O and a molecular weight of 550.49 g/mol. Its IUPAC name is N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111290858
• Molecular Formula: C24H35IN6O
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2)nc1)N1CCN(c2cccc(OC)c2)CC1.I
• InChI: InChI=1S/C24H34N6O.HI/c1-3-25-24(27-19-20-9-10-23(26-18-20)29-11-4-5-12-29)30-15-13-28(14-16-30)21-7-6-8-22(17-21)31-2;/h6-10,17-18H,3-5,11-16,19H2,1-2H3,(H,25,27);1H
• InChIKey: VRUUDWYQTPEDES-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 56.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	3.60
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-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111290858) is N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)N1CCN(c2cccc(OC)c2)CC1.I.

What is the InChIKey of N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is VRUUDWYQTPEDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O.HI/c1-3-25-24(27-19-20-9-10-23(26-18-20)29-11-4-5-12-29)30-15-13-28(14-16-30)21-7-6-8-22(17-21)31-2;/h6-10,17-18H,3-5,11-16,19H2,1-2H3,(H,25,27);1H.

What are the key properties of N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111290858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).