3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one

C21H22BrN3O3 — CID 178098589

IUPAC3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(CC(=O)N2CCC[C@H](n3c(=O)[nH]c4ccccc43)C2)cc1Br
InChIInChI=1S/C21H22BrN3O3/c1-28-19-9-8-14(11-16(19)22)12-20(26)24-10-4-5-15(13-24)25-18-7-3-2-6-17(18)23-21(25)27/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyVTYHJOVHBCLNSJ-HNNXBMFYSA-N
MW444.33 g/mol
LogP3.51
Rot. Bonds4

About 3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one

3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one (PubChem CID 178098589) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
PubChem CID178098589
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(CC(=O)N2CCC[C@H](n3c(=O)[nH]c4ccccc43)C2)cc1Br
InChIInChI=1S/C21H22BrN3O3/c1-28-19-9-8-14(11-16(19)22)12-20(26)24-10-4-5-15(13-24)25-18-7-3-2-6-17(18)23-21(25)27/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyVTYHJOVHBCLNSJ-HNNXBMFYSA-N
XLogP3.51
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 178098619
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
3-[(3S)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098665
tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 171678507
3-[1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46524673
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098716
4-methoxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 55431976
6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098467

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one (CID 178098589) is 3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one is COc1ccc(CC(=O)N2CCC[C@H](n3c(=O)[nH]c4ccccc43)C2)cc1Br.
What is the InChIKey of 3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The InChIKey is VTYHJOVHBCLNSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-28-19-9-8-14(11-16(19)22)12-20(26)24-10-4-5-15(13-24)25-18-7-3-2-6-17(18)23-21(25)27/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one?
3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one has a molecular weight of 444.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 178098589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).