2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

C25H23N7O2 — CID 15654759

IUPAC2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H23N7O2/c1-2-14-26-25-27-21-9-5-8-20(24(33)34)22(21)32(25)15-16-10-12-17(13-11-16)18-6-3-4-7-19(18)23-28-30-31-29-23/h3-13H,2,14-15H2,1H3,(H,26,27)(H,33,34)(H,28,29,30,31)
InChIKeyYJCGBKXKHUBCDM-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.45
Rot. Bonds8

About 2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 15654759) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID15654759
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Name2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H23N7O2/c1-2-14-26-25-27-21-9-5-8-20(24(33)34)22(21)32(25)15-16-10-12-17(13-11-16)18-6-3-4-7-19(18)23-28-30-31-29-23/h3-13H,2,14-15H2,1H3,(H,26,27)(H,33,34)(H,28,29,30,31)
InChIKeyYJCGBKXKHUBCDM-UHFFFAOYSA-N
XLogP4.45
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 15654759) is 2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is YJCGBKXKHUBCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-2-14-26-25-27-21-9-5-8-20(24(33)34)22(21)32(25)15-16-10-12-17(13-11-16)18-6-3-4-7-19(18)23-28-30-31-29-23/h3-13H,2,14-15H2,1H3,(H,26,27)(H,33,34)(H,28,29,30,31).
What are the key properties of 2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 453.51 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 15654759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).