7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide

C29H34N6O — CID 10345176

About 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide

7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide (PubChem CID 10345176) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide.

Molecular Properties

• Compound Name: 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
• PubChem CID: 10345176
• Molecular Formula: C29H34N6O
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.28
• IUPAC Name: 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2ccc(Cn3c(C(C)C)nc4ccc(OC5CCN(/C(C)=N/[H])CC5)cc43)cc2c1
• InChI: InChI=1S/C29H34N6O/c1-18(2)29-33-26-9-8-25(36-24-10-12-34(13-11-24)19(3)30)16-27(26)35(29)17-20-4-5-21-6-7-22(28(31)32)15-23(21)14-20/h4-9,14-16,18,24,30H,10-13,17H2,1-3H3,(H3,31,32)/b30-19+
• InChIKey: LOITXWAIWLBDGR-NDZAJKAJSA-N
• XLogP: 5.49
• TPSA: 104.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide?

The IUPAC name of 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide (CID 10345176) is 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide.

What is the SMILES notation for 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide?

The canonical SMILES for 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2ccc(Cn3c(C(C)C)nc4ccc(OC5CCN(/C(C)=N/[H])CC5)cc43)cc2c1.

What is the InChIKey of 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide?

The InChIKey is LOITXWAIWLBDGR-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H34N6O/c1-18(2)29-33-26-9-8-25(36-24-10-12-34(13-11-24)19(3)30)16-27(26)35(29)17-20-4-5-21-6-7-22(28(31)32)15-23(21)14-20/h4-9,14-16,18,24,30H,10-13,17H2,1-3H3,(H3,31,32)/b30-19+.

What are the key properties of 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide?

7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide has a molecular weight of 482.63 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 10345176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).