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Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C31H33FN4O5 — CID 155725137

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(C)cc3F)O4)CC2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C31H33FN4O5/c1-20-7-9-22(23(32)17-20)31-40-27-6-4-5-25(29(27)41-31)35-13-11-34(12-14-35)19-28-33-24-10-8-21(30(37)39-3)18-26(24)36(28)15-16-38-2/h4-10,17-18,31H,11-16,19H2,1-3H3
InChIKeyLFFXLVUHHWVDRD-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.71
Rot. Bonds8

About Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 155725137) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound NameMethyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID155725137
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC Namemethyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(C)cc3F)O4)CC2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C31H33FN4O5/c1-20-7-9-22(23(32)17-20)31-40-27-6-4-5-25(29(27)41-31)35-13-11-34(12-14-35)19-28-33-24-10-8-21(30(37)39-3)18-26(24)36(28)15-16-38-2/h4-10,17-18,31H,11-16,19H2,1-3H3
InChIKeyLFFXLVUHHWVDRD-UHFFFAOYSA-N
XLogP4.71
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 155725137) is methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(C)cc3F)O4)CC2)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is LFFXLVUHHWVDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-20-7-9-22(23(32)17-20)31-40-27-6-4-5-25(29(27)41-31)35-13-11-34(12-14-35)19-28-33-24-10-8-21(30(37)39-3)18-26(24)36(28)15-16-38-2/h4-10,17-18,31H,11-16,19H2,1-3H3.
What are the key properties of Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[[4-[2-(2-fluoro-4-methylphenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 155725137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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