N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C23H29IN4O3 — CID 111184717

About N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111184717) has the molecular formula C23H29IN4O3 and a molecular weight of 536.41 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111184717
• Molecular Formula: C23H29IN4O3
• Molecular Weight: 536.41 g/mol
• Exact Mass: 536.13
• IUPAC Name: N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCC1(c2ccc3c(c2)OCO3)CC1)N1CCN(c2ccccc2O)CC1.I
• InChI: InChI=1S/C23H28N4O3.HI/c1-24-22(27-12-10-26(11-13-27)18-4-2-3-5-19(18)28)25-15-23(8-9-23)17-6-7-20-21(14-17)30-16-29-20;/h2-7,14,28H,8-13,15-16H2,1H3,(H,24,25);1H
• InChIKey: MKGIICLAKGJRDJ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 69.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.41
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
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-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111184717) is N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC1(c2ccc3c(c2)OCO3)CC1)N1CCN(c2ccccc2O)CC1.I.

What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is MKGIICLAKGJRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.HI/c1-24-22(27-12-10-26(11-13-27)18-4-2-3-5-19(18)28)25-15-23(8-9-23)17-6-7-20-21(14-17)30-16-29-20;/h2-7,14,28H,8-13,15-16H2,1H3,(H,24,25);1H.

What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 536.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).