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

C31H32ClN3O5 — CID 146609156

IUPAC2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H32ClN3O5/c1-31(22-7-9-23(32)10-8-22)39-27-5-3-4-24(29(27)40-31)20-12-14-34(15-13-20)19-28-33-25-11-6-21(30(36)37)18-26(25)35(28)16-17-38-2/h3-11,18,20H,12-17,19H2,1-2H3,(H,36,37)
InChIKeyDBPYPAUEESEXGS-UHFFFAOYSA-N
MW562.07 g/mol
LogP6.06
Rot. Bonds8

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

2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 146609156) has the molecular formula C31H32ClN3O5 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID146609156
Molecular FormulaC31H32ClN3O5
Molecular Weight562.07 g/mol
Exact Mass561.20
IUPAC Name2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H32ClN3O5/c1-31(22-7-9-23(32)10-8-22)39-27-5-3-4-24(29(27)40-31)20-12-14-34(15-13-20)19-28-33-25-11-6-21(30(36)37)18-26(25)35(28)16-17-38-2/h3-11,18,20H,12-17,19H2,1-2H3,(H,36,37)
InChIKeyDBPYPAUEESEXGS-UHFFFAOYSA-N
XLogP6.06
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 146609156) is 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3)O4)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is DBPYPAUEESEXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O5/c1-31(22-7-9-23(32)10-8-22)39-27-5-3-4-24(29(27)40-31)20-12-14-34(15-13-20)19-28-33-25-11-6-21(30(36)37)18-26(25)35(28)16-17-38-2/h3-11,18,20H,12-17,19H2,1-2H3,(H,36,37).
What are the key properties of 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 562.07 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).