ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate

C21H23N3O2 — CID 126720627

IUPACethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(N4CCCCC4)cc3)[nH]c2c1
InChIInChI=1S/C21H23N3O2/c1-2-26-21(25)16-8-11-18-19(14-16)23-20(22-18)15-6-9-17(10-7-15)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,23)
InChIKeyRHCRUCFKSJDMPS-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.40
Rot. Bonds4

About ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate

ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 126720627) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID126720627
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Nameethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(N4CCCCC4)cc3)[nH]c2c1
InChIInChI=1S/C21H23N3O2/c1-2-26-21(25)16-8-11-18-19(14-16)23-20(22-18)15-6-9-17(10-7-15)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,23)
InChIKeyRHCRUCFKSJDMPS-UHFFFAOYSA-N
XLogP4.40
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate (CID 126720627) is ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(-c3ccc(N4CCCCC4)cc3)[nH]c2c1.
What is the InChIKey of ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is RHCRUCFKSJDMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-26-21(25)16-8-11-18-19(14-16)23-20(22-18)15-6-9-17(10-7-15)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,23).
What are the key properties of ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate?
ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 126720627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).