1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone

C22H25N3O3 — CID 70741520

IUPAC1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCOc1cccc(OCC(=O)N2CCCC(Cc3nc4ccccc4[nH]3)C2)c1
InChIInChI=1S/C22H25N3O3/c1-27-17-7-4-8-18(13-17)28-15-22(26)25-11-5-6-16(14-25)12-21-23-19-9-2-3-10-20(19)24-21/h2-4,7-10,13,16H,5-6,11-12,14-15H2,1H3,(H,23,24)
InChIKeyNJEHPKMXVWFPDE-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.43
Rot. Bonds6

About 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone

1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone (PubChem CID 70741520) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
PubChem CID70741520
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCOc1cccc(OCC(=O)N2CCCC(Cc3nc4ccccc4[nH]3)C2)c1
InChIInChI=1S/C22H25N3O3/c1-27-17-7-4-8-18(13-17)28-15-22(26)25-11-5-6-16(14-25)12-21-23-19-9-2-3-10-20(19)24-21/h2-4,7-10,13,16H,5-6,11-12,14-15H2,1H3,(H,23,24)
InChIKeyNJEHPKMXVWFPDE-UHFFFAOYSA-N
XLogP3.43
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
CID 70781186
1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 97126619
2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96581228
1-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 97128087
5-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70787291
2-(4-methoxyphenoxy)-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 125014143
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 122257818
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95872428
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 92627755
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 70775945
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 95227399

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The IUPAC name of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone (CID 70741520) is 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone is COc1cccc(OCC(=O)N2CCCC(Cc3nc4ccccc4[nH]3)C2)c1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The InChIKey is NJEHPKMXVWFPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-17-7-4-8-18(13-17)28-15-22(26)25-11-5-6-16(14-25)12-21-23-19-9-2-3-10-20(19)24-21/h2-4,7-10,13,16H,5-6,11-12,14-15H2,1H3,(H,23,24).
What are the key properties of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone?
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone has a molecular weight of 379.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone is sourced from PubChem (CID 70741520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).