4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide

C26H28N6O — CID 22100653

IUPAC4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2cnc3ccc(OC4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12
InChIInChI=1S/C26H28N6O/c1-17(27)31-12-10-19(11-13-31)33-20-7-9-24-25(14-20)32(16-30-24)15-18-6-8-23(26(28)29)22-5-3-2-4-21(18)22/h2-9,14,16,19,27H,10-13,15H2,1H3,(H3,28,29)/b27-17+
InChIKeyUFCPAJPUCFYONA-WPWMEQJKSA-N
MW440.55 g/mol
LogP4.36
Rot. Bonds5

About 4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide

4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide (PubChem CID 22100653) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide.

Molecular Properties

Compound Name4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
PubChem CID22100653
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2cnc3ccc(OC4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12
InChIInChI=1S/C26H28N6O/c1-17(27)31-12-10-19(11-13-31)33-20-7-9-24-25(14-20)32(16-30-24)15-18-6-8-23(26(28)29)22-5-3-2-4-21(18)22/h2-9,14,16,19,27H,10-13,15H2,1H3,(H3,28,29)/b27-17+
InChIKeyUFCPAJPUCFYONA-WPWMEQJKSA-N
XLogP4.36
TPSA104.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide?
The IUPAC name of 4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide (CID 22100653) is 4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide.
What is the SMILES notation for 4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide?
The canonical SMILES for 4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide is [H]/N=C(\N)c1ccc(Cn2cnc3ccc(OC4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12.
What is the InChIKey of 4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide?
The InChIKey is UFCPAJPUCFYONA-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H28N6O/c1-17(27)31-12-10-19(11-13-31)33-20-7-9-24-25(14-20)32(16-30-24)15-18-6-8-23(26(28)29)22-5-3-2-4-21(18)22/h2-9,14,16,19,27H,10-13,15H2,1H3,(H3,28,29)/b27-17+.
What are the key properties of 4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide?
4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide has a molecular weight of 440.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide is sourced from PubChem (CID 22100653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).