2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole

C29H33N3O4 — CID 68521004

IUPAC2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole
SMILESCCOc1ccccc1-c1nc2cc(N3CCCC3)ccc2n1Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H33N3O4/c1-5-36-25-11-7-6-10-22(25)29-30-23-18-21(31-14-8-9-15-31)12-13-24(23)32(29)19-20-16-26(33-2)28(35-4)27(17-20)34-3/h6-7,10-13,16-18H,5,8-9,14-15,19H2,1-4H3
InChIKeyFWJIXDIGQKRVBY-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.78
Rot. Bonds9

About 2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole

2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole (PubChem CID 68521004) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole
PubChem CID68521004
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole
SMILESCCOc1ccccc1-c1nc2cc(N3CCCC3)ccc2n1Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H33N3O4/c1-5-36-25-11-7-6-10-22(25)29-30-23-18-21(31-14-8-9-15-31)12-13-24(23)32(29)19-20-16-26(33-2)28(35-4)27(17-20)34-3/h6-7,10-13,16-18H,5,8-9,14-15,19H2,1-4H3
InChIKeyFWJIXDIGQKRVBY-UHFFFAOYSA-N
XLogP5.78
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole?
The IUPAC name of 2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole (CID 68521004) is 2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole is CCOc1ccccc1-c1nc2cc(N3CCCC3)ccc2n1Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole?
The InChIKey is FWJIXDIGQKRVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-5-36-25-11-7-6-10-22(25)29-30-23-18-21(31-14-8-9-15-31)12-13-24(23)32(29)19-20-16-26(33-2)28(35-4)27(17-20)34-3/h6-7,10-13,16-18H,5,8-9,14-15,19H2,1-4H3.
What are the key properties of 2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole?
2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole has a molecular weight of 487.60 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole is sourced from PubChem (CID 68521004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).