6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

C29H31N3O3 — CID 58073930

IUPAC6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCCCC5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C29H31N3O3/c1-20-18-25(29(33)34)27-26(19-20)30-28(31-27)23-8-6-21(7-9-23)22-10-12-24(13-11-22)35-17-5-16-32-14-3-2-4-15-32/h6-13,18-19H,2-5,14-17H2,1H3,(H,30,31)(H,33,34)
InChIKeyCSJWRDDUNIYCBL-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.16
Rot. Bonds8

About 6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073930) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58073930
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCCCC5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C29H31N3O3/c1-20-18-25(29(33)34)27-26(19-20)30-28(31-27)23-8-6-21(7-9-23)22-10-12-24(13-11-22)35-17-5-16-32-14-3-2-4-15-32/h6-13,18-19H,2-5,14-17H2,1H3,(H,30,31)(H,33,34)
InChIKeyCSJWRDDUNIYCBL-UHFFFAOYSA-N
XLogP6.16
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 58073930) is 6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCCCC5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is CSJWRDDUNIYCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-20-18-25(29(33)34)27-26(19-20)30-28(31-27)23-8-6-21(7-9-23)22-10-12-24(13-11-22)35-17-5-16-32-14-3-2-4-15-32/h6-13,18-19H,2-5,14-17H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 469.59 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).