3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid

C29H30N4O5 — CID 146609105

IUPAC3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCN(c3cccc4c3OC(c3ccccc3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C29H30N4O5/c1-36-17-16-33-24-18-21(28(34)35)10-11-22(24)30-26(33)19-31-12-14-32(15-13-31)23-8-5-9-25-27(23)38-29(37-25)20-6-3-2-4-7-20/h2-11,18,29H,12-17,19H2,1H3,(H,34,35)
InChIKeySVBZCXLXGVIDCB-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.17
Rot. Bonds8

About 3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 146609105) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID146609105
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCN(c3cccc4c3OC(c3ccccc3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C29H30N4O5/c1-36-17-16-33-24-18-21(28(34)35)10-11-22(24)30-26(33)19-31-12-14-32(15-13-31)23-8-5-9-25-27(23)38-29(37-25)20-6-3-2-4-7-20/h2-11,18,29H,12-17,19H2,1H3,(H,34,35)
InChIKeySVBZCXLXGVIDCB-UHFFFAOYSA-N
XLogP4.17
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 146609105) is 3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid is COCCn1c(CN2CCN(c3cccc4c3OC(c3ccccc3)O4)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is SVBZCXLXGVIDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-36-17-16-33-24-18-21(28(34)35)10-11-22(24)30-26(33)19-31-12-14-32(15-13-31)23-8-5-9-25-27(23)38-29(37-25)20-6-3-2-4-7-20/h2-11,18,29H,12-17,19H2,1H3,(H,34,35).
What are the key properties of 3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-[[4-(2-phenyl-1,3-benzodioxol-4-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).