2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

C22H25N3O3 — CID 72884913

IUPAC2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(COCc1nc2ccccc2[nH]1)N1CCC(Cc2ccc(CO)cc2)C1
InChIInChI=1S/C22H25N3O3/c26-13-17-7-5-16(6-8-17)11-18-9-10-25(12-18)22(27)15-28-14-21-23-19-3-1-2-4-20(19)24-21/h1-8,18,26H,9-15H2,(H,23,24)
InChIKeyHEMXEYMMDLZIPZ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.66
Rot. Bonds7

About 2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 72884913) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID72884913
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(COCc1nc2ccccc2[nH]1)N1CCC(Cc2ccc(CO)cc2)C1
InChIInChI=1S/C22H25N3O3/c26-13-17-7-5-16(6-8-17)11-18-9-10-25(12-18)22(27)15-28-14-21-23-19-3-1-2-4-20(19)24-21/h1-8,18,26H,9-15H2,(H,23,24)
InChIKeyHEMXEYMMDLZIPZ-UHFFFAOYSA-N
XLogP2.66
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 95896011
2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 110119519
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 70741520
cis-(1R,2S)-2-[4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 167744160
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
2-(1H-benzimidazol-2-ylmethoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164695031
2-(benzotriazol-2-yl)-1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97208320
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97121231
5-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70787291
3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 70717709
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 92627755

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (CID 72884913) is 2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is O=C(COCc1nc2ccccc2[nH]1)N1CCC(Cc2ccc(CO)cc2)C1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is HEMXEYMMDLZIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-13-17-7-5-16(6-8-17)11-18-9-10-25(12-18)22(27)15-28-14-21-23-19-3-1-2-4-20(19)24-21/h1-8,18,26H,9-15H2,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 379.46 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72884913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).