N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide

C32H27N7O4 — CID 162671964

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
SMILESCCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)NCC6=CC7=C(C=C6)OCO7
InChIInChI=1S/C32H27N7O4/c1-2-41-32-34-26-9-5-8-25(31(40)33-17-21-12-15-27-28(16-21)43-19-42-27)29(26)39(32)18-20-10-13-22(14-11-20)23-6-3-4-7-24(23)30-35-37-38-36-30/h3-16H,2,17-19H2,1H3,(H,33,40)(H,35,36,37,38)
InChIKeyZPMBCTZDTLYROO-UHFFFAOYSA-N
MW573.60 g/mol
LogP5.10
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (PubChem CID 162671964) has the molecular formula C32H27N7O4 and a molecular weight of 573.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
PubChem CID162671964
Molecular FormulaC32H27N7O4
Molecular Weight573.60 g/mol
Exact Mass573.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
SMILESCCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)NCC6=CC7=C(C=C6)OCO7
InChIInChI=1S/C32H27N7O4/c1-2-41-32-34-26-9-5-8-25(31(40)33-17-21-12-15-27-28(16-21)43-19-42-27)29(26)39(32)18-20-10-13-22(14-11-20)23-6-3-4-7-24(23)30-35-37-38-36-30/h3-16H,2,17-19H2,1H3,(H,33,40)(H,35,36,37,38)
InChIKeyZPMBCTZDTLYROO-UHFFFAOYSA-N
XLogP5.10
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity922

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (CID 162671964) is N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)NCC6=CC7=C(C=C6)OCO7.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
The InChIKey is ZPMBCTZDTLYROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O4/c1-2-41-32-34-26-9-5-8-25(31(40)33-17-21-12-15-27-28(16-21)43-19-42-27)29(26)39(32)18-20-10-13-22(14-11-20)23-6-3-4-7-24(23)30-35-37-38-36-30/h3-16H,2,17-19H2,1H3,(H,33,40)(H,35,36,37,38).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 162671964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).