6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole

C26H27N3O2 — CID 71294766

IUPAC6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole
SMILESCOc1ccc2nc(CN3CCCC3c3ccc(OCc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C26H27N3O2/c1-30-22-13-14-23-24(16-22)28-26(27-23)17-29-15-5-8-25(29)20-9-11-21(12-10-20)31-18-19-6-3-2-4-7-19/h2-4,6-7,9-14,16,25H,5,8,15,17-18H2,1H3,(H,27,28)
InChIKeyIWLBSYZXDNVZBL-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.49
Rot. Bonds7

About 6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole

6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole (PubChem CID 71294766) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole
PubChem CID71294766
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole
SMILESCOc1ccc2nc(CN3CCCC3c3ccc(OCc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C26H27N3O2/c1-30-22-13-14-23-24(16-22)28-26(27-23)17-29-15-5-8-25(29)20-9-11-21(12-10-20)31-18-19-6-3-2-4-7-19/h2-4,6-7,9-14,16,25H,5,8,15,17-18H2,1H3,(H,27,28)
InChIKeyIWLBSYZXDNVZBL-UHFFFAOYSA-N
XLogP5.49
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole (CID 71294766) is 6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole is COc1ccc2nc(CN3CCCC3c3ccc(OCc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole?
The InChIKey is IWLBSYZXDNVZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-30-22-13-14-23-24(16-22)28-26(27-23)17-29-15-5-8-25(29)20-9-11-21(12-10-20)31-18-19-6-3-2-4-7-19/h2-4,6-7,9-14,16,25H,5,8,15,17-18H2,1H3,(H,27,28).
What are the key properties of 6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole?
6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole has a molecular weight of 413.52 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 71294766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).