2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone

C21H23N3O2 — CID 16997962

IUPAC2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(OCc2nc3ccccc3n2CC(=O)N2CCCC2)c1
InChIInChI=1S/C21H23N3O2/c1-16-7-6-8-17(13-16)26-15-20-22-18-9-2-3-10-19(18)24(20)14-21(25)23-11-4-5-12-23/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3
InChIKeyPBPMINXOEDDVAJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.55
Rot. Bonds5

About 2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 16997962) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID16997962
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(OCc2nc3ccccc3n2CC(=O)N2CCCC2)c1
InChIInChI=1S/C21H23N3O2/c1-16-7-6-8-17(13-16)26-15-20-22-18-9-2-3-10-19(18)24(20)14-21(25)23-11-4-5-12-23/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3
InChIKeyPBPMINXOEDDVAJ-UHFFFAOYSA-N
XLogP3.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]ethanone
CID 16999317
N-butyl-2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]acetamide
CID 17031952
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
1-[2-(3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997881
N-(3-chlorophenyl)-2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]acetamide
CID 17031971
1-(2-methoxyethyl)-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997947
2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 25356200
1-(2-methylpiperidin-1-yl)-2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]ethanone
CID 16999320
N-(3-methylphenyl)-2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]acetamide
CID 17032304
1-(3,5-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 46270267
2-(2-benzylbenzimidazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 16995636
2-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 17032004

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 16997962) is 2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone is Cc1cccc(OCc2nc3ccccc3n2CC(=O)N2CCCC2)c1.
What is the InChIKey of 2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is PBPMINXOEDDVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16-7-6-8-17(13-16)26-15-20-22-18-9-2-3-10-19(18)24(20)14-21(25)23-11-4-5-12-23/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3.
What are the key properties of 2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 349.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 16997962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).