N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide

C29H31N3O5 — CID 58409034

IUPACN-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide
SMILESCC(C)(C)C(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(OCCOCCO)cc4)cc3)[nH]c2c1
InChIInChI=1S/C29H31N3O5/c1-29(2,3)26(34)21-8-13-24-25(18-21)32-27(31-24)19-4-9-22(10-5-19)30-28(35)20-6-11-23(12-7-20)37-17-16-36-15-14-33/h4-13,18,33H,14-17H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyRKOVKDMXCLNOOT-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.10
Rot. Bonds10

About N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide

N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide (PubChem CID 58409034) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide.

Molecular Properties

Compound NameN-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide
PubChem CID58409034
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC NameN-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide
SMILESCC(C)(C)C(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(OCCOCCO)cc4)cc3)[nH]c2c1
InChIInChI=1S/C29H31N3O5/c1-29(2,3)26(34)21-8-13-24-25(18-21)32-27(31-24)19-4-9-22(10-5-19)30-28(35)20-6-11-23(12-7-20)37-17-16-36-15-14-33/h4-13,18,33H,14-17H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyRKOVKDMXCLNOOT-UHFFFAOYSA-N
XLogP5.10
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide?
The IUPAC name of N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide (CID 58409034) is N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide.
What is the SMILES notation for N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide?
The canonical SMILES for N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide is CC(C)(C)C(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(OCCOCCO)cc4)cc3)[nH]c2c1.
What is the InChIKey of N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide?
The InChIKey is RKOVKDMXCLNOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-29(2,3)26(34)21-8-13-24-25(18-21)32-27(31-24)19-4-9-22(10-5-19)30-28(35)20-6-11-23(12-7-20)37-17-16-36-15-14-33/h4-13,18,33H,14-17H2,1-3H3,(H,30,35)(H,31,32).
What are the key properties of N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide?
N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide has a molecular weight of 501.58 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide is sourced from PubChem (CID 58409034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).