N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide

C32H36N4O2 — CID 45270279

About N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide

N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide (PubChem CID 45270279) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide
• PubChem CID: 45270279
• Molecular Formula: C32H36N4O2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.28
• IUPAC Name: N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide
• SMILES: CC(C)/N=C(\N)c1cccc(OCc2ccc3ccc(COc4cccc(/C(N)=N/C(C)C)c4)cc3c2)c1
• InChI: InChI=1S/C32H36N4O2/c1-21(2)35-31(33)26-7-5-9-29(17-26)37-19-23-11-13-25-14-12-24(16-28(25)15-23)20-38-30-10-6-8-27(18-30)32(34)36-22(3)4/h5-18,21-22H,19-20H2,1-4H3,(H2,33,35)(H2,34,36)
• InChIKey: DHUTWYGXIOYVIT-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 95.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide?

The IUPAC name of N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide (CID 45270279) is N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide.

What is the SMILES notation for N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide?

The canonical SMILES for N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide is CC(C)/N=C(\N)c1cccc(OCc2ccc3ccc(COc4cccc(/C(N)=N/C(C)C)c4)cc3c2)c1.

What is the InChIKey of N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide?

The InChIKey is DHUTWYGXIOYVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-21(2)35-31(33)26-7-5-9-29(17-26)37-19-23-11-13-25-14-12-24(16-28(25)15-23)20-38-30-10-6-8-27(18-30)32(34)36-22(3)4/h5-18,21-22H,19-20H2,1-4H3,(H2,33,35)(H2,34,36).

What are the key properties of N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide?

N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide has a molecular weight of 508.67 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-propan-2-yl-3-[[7-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 45270279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).