N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

C33H31N7O — CID 70684248

IUPACN-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H31N7O/c1-3-9-30-35-31-22(2)18-26(33(41)34-20-23-10-5-4-6-11-23)19-29(31)40(30)21-24-14-16-25(17-15-24)27-12-7-8-13-28(27)32-36-38-39-37-32/h4-8,10-19H,3,9,20-21H2,1-2H3,(H,34,41)(H,36,37,38,39)
InChIKeyPZTXQOOIYYVVEH-UHFFFAOYSA-N
MW541.66 g/mol
LogP6.12
Rot. Bonds9

About N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 70684248) has the molecular formula C33H31N7O and a molecular weight of 541.66 g/mol. Its IUPAC name is N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID70684248
Molecular FormulaC33H31N7O
Molecular Weight541.66 g/mol
Exact Mass541.26
IUPAC NameN-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H31N7O/c1-3-9-30-35-31-22(2)18-26(33(41)34-20-23-10-5-4-6-11-23)19-29(31)40(30)21-24-14-16-25(17-15-24)27-12-7-8-13-28(27)32-36-38-39-37-32/h4-8,10-19H,3,9,20-21H2,1-2H3,(H,34,41)(H,36,37,38,39)
InChIKeyPZTXQOOIYYVVEH-UHFFFAOYSA-N
XLogP6.12
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 70684248) is N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is PZTXQOOIYYVVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O/c1-3-9-30-35-31-22(2)18-26(33(41)34-20-23-10-5-4-6-11-23)19-29(31)40(30)21-24-14-16-25(17-15-24)27-12-7-8-13-28(27)32-36-38-39-37-32/h4-8,10-19H,3,9,20-21H2,1-2H3,(H,34,41)(H,36,37,38,39).
What are the key properties of N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 70684248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).