[4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol

C33H37N3O2 — CID 71158314

IUPAC[4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol
SMILESCOc1ccc2c(c1)n(Cc1ccc(CO)cc1)/c(=N/c1ccc(C34CC5CC(CC(C5)C3)C4)cc1)n2C
InChIInChI=1S/C33H37N3O2/c1-35-30-12-11-29(38-2)16-31(30)36(20-22-3-5-23(21-37)6-4-22)32(35)34-28-9-7-27(8-10-28)33-17-24-13-25(18-33)15-26(14-24)19-33/h3-12,16,24-26,37H,13-15,17-21H2,1-2H3/b34-32+
InChIKeyDBGFVXXBCSKTIR-NWBJSICCSA-N
MW507.68 g/mol
LogP6.23
Rot. Bonds6

About [4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol

[4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol (PubChem CID 71158314) has the molecular formula C33H37N3O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is [4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol
PubChem CID71158314
Molecular FormulaC33H37N3O2
Molecular Weight507.68 g/mol
Exact Mass507.29
IUPAC Name[4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol
SMILESCOc1ccc2c(c1)n(Cc1ccc(CO)cc1)/c(=N/c1ccc(C34CC5CC(CC(C5)C3)C4)cc1)n2C
InChIInChI=1S/C33H37N3O2/c1-35-30-12-11-29(38-2)16-31(30)36(20-22-3-5-23(21-37)6-4-22)32(35)34-28-9-7-27(8-10-28)33-17-24-13-25(18-33)15-26(14-24)19-33/h3-12,16,24-26,37H,13-15,17-21H2,1-2H3/b34-32+
InChIKeyDBGFVXXBCSKTIR-NWBJSICCSA-N
XLogP6.23
TPSA51.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol?
The IUPAC name of [4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol (CID 71158314) is [4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol?
The canonical SMILES for [4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol is COc1ccc2c(c1)n(Cc1ccc(CO)cc1)/c(=N/c1ccc(C34CC5CC(CC(C5)C3)C4)cc1)n2C.
What is the InChIKey of [4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol?
The InChIKey is DBGFVXXBCSKTIR-NWBJSICCSA-N. The full InChI is InChI=1S/C33H37N3O2/c1-35-30-12-11-29(38-2)16-31(30)36(20-22-3-5-23(21-37)6-4-22)32(35)34-28-9-7-27(8-10-28)33-17-24-13-25(18-33)15-26(14-24)19-33/h3-12,16,24-26,37H,13-15,17-21H2,1-2H3/b34-32+.
What are the key properties of [4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol?
[4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol has a molecular weight of 507.68 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-(1-adamantyl)phenyl]imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]phenyl]methanol is sourced from PubChem (CID 71158314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).