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

C26H25N7O2 — CID 15654760

IUPAC2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H25N7O2/c1-2-3-15-27-26-28-22-10-6-9-21(25(34)35)23(22)33(26)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-29-31-32-30-24/h4-14H,2-3,15-16H2,1H3,(H,27,28)(H,34,35)(H,29,30,31,32)
InChIKeyGRIMYPQEIIHKDQ-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.84
Rot. Bonds9

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

2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 15654760) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID15654760
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H25N7O2/c1-2-3-15-27-26-28-22-10-6-9-21(25(34)35)23(22)33(26)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-29-31-32-30-24/h4-14H,2-3,15-16H2,1H3,(H,27,28)(H,34,35)(H,29,30,31,32)
InChIKeyGRIMYPQEIIHKDQ-UHFFFAOYSA-N
XLogP4.84
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 15654760) is 2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is GRIMYPQEIIHKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-2-3-15-27-26-28-22-10-6-9-21(25(34)35)23(22)33(26)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-29-31-32-30-24/h4-14H,2-3,15-16H2,1H3,(H,27,28)(H,34,35)(H,29,30,31,32).
What are the key properties of 2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 15654760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).