N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide

C26H27N3O4 — CID 1112713

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C26H27N3O4/c1-4-31-22-15-18(16-23(32-5-2)24(22)33-6-3)26(30)27-19-13-11-17(12-14-19)25-28-20-9-7-8-10-21(20)29-25/h7-16H,4-6H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyKLZYRQZBDHJXNT-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.68
Rot. Bonds9

About N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide (PubChem CID 1112713) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide
PubChem CID1112713
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C26H27N3O4/c1-4-31-22-15-18(16-23(32-5-2)24(22)33-6-3)26(30)27-19-13-11-17(12-14-19)25-28-20-9-7-8-10-21(20)29-25/h7-16H,4-6H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyKLZYRQZBDHJXNT-UHFFFAOYSA-N
XLogP5.68
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide (CID 1112713) is N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OCC)c1OCC.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide?
The InChIKey is KLZYRQZBDHJXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-31-22-15-18(16-23(32-5-2)24(22)33-6-3)26(30)27-19-13-11-17(12-14-19)25-28-20-9-7-8-10-21(20)29-25/h7-16H,4-6H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide has a molecular weight of 445.52 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 1112713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).