N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C24H36IN5O2 — CID 111291136

About N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111291136) has the molecular formula C24H36IN5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111291136
• Molecular Formula: C24H36IN5O2
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OCCN(C)C)c1)N1CCN(c2cccc(OC)c2)CC1.I
• InChI: InChI=1S/C24H35N5O2.HI/c1-25-24(26-19-20-7-5-10-23(17-20)31-16-15-27(2)3)29-13-11-28(12-14-29)21-8-6-9-22(18-21)30-4;/h5-10,17-18H,11-16,19H2,1-4H3,(H,25,26);1H
• InChIKey: ZPEYBALGPNTUOK-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 52.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	3.15
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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111291136) is N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(OCCN(C)C)c1)N1CCN(c2cccc(OC)c2)CC1.I.

What is the InChIKey of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is ZPEYBALGPNTUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.HI/c1-25-24(26-19-20-7-5-10-23(17-20)31-16-15-27(2)3)29-13-11-28(12-14-29)21-8-6-9-22(18-21)30-4;/h5-10,17-18H,11-16,19H2,1-4H3,(H,25,26);1H.

What are the key properties of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111291136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).