2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid

C21H23N3O4 — CID 58279088

IUPAC2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(OCCN2CCOCC2)ccc1-c1nc2c(C(=O)O)cccc2[nH]1
InChIInChI=1S/C21H23N3O4/c1-14-13-15(28-12-9-24-7-10-27-11-8-24)5-6-16(14)20-22-18-4-2-3-17(21(25)26)19(18)23-20/h2-6,13H,7-12H2,1H3,(H,22,23)(H,25,26)
InChIKeyGKBHMVJGXMLMPL-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.95
Rot. Bonds6

About 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid

2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58279088) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58279088
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(OCCN2CCOCC2)ccc1-c1nc2c(C(=O)O)cccc2[nH]1
InChIInChI=1S/C21H23N3O4/c1-14-13-15(28-12-9-24-7-10-27-11-8-24)5-6-16(14)20-22-18-4-2-3-17(21(25)26)19(18)23-20/h2-6,13H,7-12H2,1H3,(H,22,23)(H,25,26)
InChIKeyGKBHMVJGXMLMPL-UHFFFAOYSA-N
XLogP2.95
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid (CID 58279088) is 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(OCCN2CCOCC2)ccc1-c1nc2c(C(=O)O)cccc2[nH]1.
What is the InChIKey of 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is GKBHMVJGXMLMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-13-15(28-12-9-24-7-10-27-11-8-24)5-6-16(14)20-22-18-4-2-3-17(21(25)26)19(18)23-20/h2-6,13H,7-12H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid?
2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58279088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).