2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone

C26H27N3O4 — CID 148607939

IUPAC2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone
SMILESCN(CCO)c1ccc(C(=O)Cc2ccc3nc(-c4ccc(OCCO)cc4)[nH]c3c2)cc1
InChIInChI=1S/C26H27N3O4/c1-29(12-13-30)21-7-3-19(4-8-21)25(32)17-18-2-11-23-24(16-18)28-26(27-23)20-5-9-22(10-6-20)33-15-14-31/h2-11,16,30-31H,12-15,17H2,1H3,(H,27,28)
InChIKeyNDUMARWGWSJOKM-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.45
Rot. Bonds10

About 2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone

2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone (PubChem CID 148607939) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone
PubChem CID148607939
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone
SMILESCN(CCO)c1ccc(C(=O)Cc2ccc3nc(-c4ccc(OCCO)cc4)[nH]c3c2)cc1
InChIInChI=1S/C26H27N3O4/c1-29(12-13-30)21-7-3-19(4-8-21)25(32)17-18-2-11-23-24(16-18)28-26(27-23)20-5-9-22(10-6-20)33-15-14-31/h2-11,16,30-31H,12-15,17H2,1H3,(H,27,28)
InChIKeyNDUMARWGWSJOKM-UHFFFAOYSA-N
XLogP3.45
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 148819854
2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-1-pyridin-4-ylethanone
CID 157283979
2-[2-(2,1,3-benzoxadiazol-5-yl)-3H-benzimidazol-5-yl]-1-[4-(dimethylamino)phenyl]ethanone
CID 149485443
1-(3-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]ethanone
CID 153248478
2-[4-(1H-benzimidazol-2-yl)-N-methylanilino]ethanol
CID 139235304
2-[4-(6-bromo-1H-benzimidazol-2-yl)phenoxy]ethanol
CID 103597094
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
2-[(2-phenyl-3H-benzimidazol-5-yl)oxy]ethanol
CID 84816371
N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138649511
methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate
CID 123626477
N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide
CID 58409034
N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 156663986

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone?
The IUPAC name of 2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone (CID 148607939) is 2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone.
What is the SMILES notation for 2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone?
The canonical SMILES for 2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone is CN(CCO)c1ccc(C(=O)Cc2ccc3nc(-c4ccc(OCCO)cc4)[nH]c3c2)cc1.
What is the InChIKey of 2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone?
The InChIKey is NDUMARWGWSJOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-29(12-13-30)21-7-3-19(4-8-21)25(32)17-18-2-11-23-24(16-18)28-26(27-23)20-5-9-22(10-6-20)33-15-14-31/h2-11,16,30-31H,12-15,17H2,1H3,(H,27,28).
What are the key properties of 2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone?
2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone has a molecular weight of 445.52 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone is sourced from PubChem (CID 148607939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).