6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid

C23H25N3O3 — CID 122114448

IUPAC6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CCc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-16-11-12-17(23(28)29)15-25(16)22(27)14-13-21-24-19-9-5-6-10-20(19)26(21)18-7-3-2-4-8-18/h2-10,16-17H,11-15H2,1H3,(H,28,29)
InChIKeyUAGTYAZZVLROEM-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.67
Rot. Bonds5

About 6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid

6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 122114448) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
PubChem CID122114448
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CCc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-16-11-12-17(23(28)29)15-25(16)22(27)14-13-21-24-19-9-5-6-10-20(19)26(21)18-7-3-2-4-8-18/h2-10,16-17H,11-15H2,1H3,(H,28,29)
InChIKeyUAGTYAZZVLROEM-UHFFFAOYSA-N
XLogP3.67
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid (CID 122114448) is 6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)CCc1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is UAGTYAZZVLROEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-11-12-17(23(28)29)15-25(16)22(27)14-13-21-24-19-9-5-6-10-20(19)26(21)18-7-3-2-4-8-18/h2-10,16-17H,11-15H2,1H3,(H,28,29).
What are the key properties of 6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid?
6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122114448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).