N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C24H40IN5O2 — CID 111302064

About N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302064) has the molecular formula C24H40IN5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111302064
• Molecular Formula: C24H40IN5O2
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN(C)C(C)C)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C24H39N5O2.HI/c1-5-25-24(26-17-20-9-6-7-10-21(20)18-27(4)19(2)3)29-14-12-28(13-15-29)23(30)22-11-8-16-31-22;/h6-7,9-10,19,22H,5,8,11-18H2,1-4H3,(H,25,26);1H
• InChIKey: KFQBFJRZLNEAMM-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 60.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302064) is N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1CN(C)C(C)C)N1CCN(C(=O)C2CCCO2)CC1.I.

What is the InChIKey of N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is KFQBFJRZLNEAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.HI/c1-5-25-24(26-17-20-9-6-7-10-21(20)18-27(4)19(2)3)29-14-12-28(13-15-29)23(30)22-11-8-16-31-22;/h6-7,9-10,19,22H,5,8,11-18H2,1-4H3,(H,25,26);1H.

What are the key properties of N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).