1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone

C21H24N2O3 — CID 2977634

IUPAC1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C21H24N2O3/c1-14-10-18-19(11-15(14)2)23(13-22-18)8-5-9-26-20-7-6-17(16(3)24)12-21(20)25-4/h6-7,10-13H,5,8-9H2,1-4H3
InChIKeyNYNSPZVGLADYSP-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.33
Rot. Bonds7

About 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone (PubChem CID 2977634) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone
PubChem CID2977634
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C21H24N2O3/c1-14-10-18-19(11-15(14)2)23(13-22-18)8-5-9-26-20-7-6-17(16(3)24)12-21(20)25-4/h6-7,10-13H,5,8-9H2,1-4H3
InChIKeyNYNSPZVGLADYSP-UHFFFAOYSA-N
XLogP4.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethylbenzimidazole
CID 2232290
1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
CID 16995055
1-[4-(2,5-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
CID 16995057
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-[2-(2,4-dimethylphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 16995013
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
5,6-dimethyl-1-nonylbenzimidazole
CID 16994999
5,6-dimethyl-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 962401
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921
1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid
CID 2966036
5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16995047
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone (CID 2977634) is 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCn1cnc2cc(C)c(C)cc21.
What is the InChIKey of 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is NYNSPZVGLADYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-10-18-19(11-15(14)2)23(13-22-18)8-5-9-26-20-7-6-17(16(3)24)12-21(20)25-4/h6-7,10-13H,5,8-9H2,1-4H3.
What are the key properties of 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 352.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 2977634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).