ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate

C23H27N3O3 — CID 73333808

IUPACethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCCCC3)cc1)n2CCO
InChIInChI=1S/C23H27N3O3/c1-2-29-23(28)18-8-11-21-20(16-18)24-22(26(21)14-15-27)17-6-9-19(10-7-17)25-12-4-3-5-13-25/h6-11,16,27H,2-5,12-15H2,1H3
InChIKeyPQQQPAYMBCNDDQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.86
Rot. Bonds6

About ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate

ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate (PubChem CID 73333808) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate
PubChem CID73333808
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCCCC3)cc1)n2CCO
InChIInChI=1S/C23H27N3O3/c1-2-29-23(28)18-8-11-21-20(16-18)24-22(26(21)14-15-27)17-6-9-19(10-7-17)25-12-4-3-5-13-25/h6-11,16,27H,2-5,12-15H2,1H3
InChIKeyPQQQPAYMBCNDDQ-UHFFFAOYSA-N
XLogP3.86
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate (CID 73333808) is ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCCCC3)cc1)n2CCO.
What is the InChIKey of ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate?
The InChIKey is PQQQPAYMBCNDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-29-23(28)18-8-11-21-20(16-18)24-22(26(21)14-15-27)17-6-9-19(10-7-17)25-12-4-3-5-13-25/h6-11,16,27H,2-5,12-15H2,1H3.
What are the key properties of ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate?
ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 73333808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).