[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

C18H23N3O3 — CID 2436915

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)Cn2cnc3ccccc32)C1
InChIInChI=1S/C18H23N3O3/c1-13-7-14(2)9-20(8-13)17(22)11-24-18(23)10-21-12-19-15-5-3-4-6-16(15)21/h3-6,12-14H,7-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyXOOSGTPONFCEDH-KBPBESRZSA-N
MW329.40 g/mol
LogP2.08
Rot. Bonds4

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (PubChem CID 2436915) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
PubChem CID2436915
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)Cn2cnc3ccccc32)C1
InChIInChI=1S/C18H23N3O3/c1-13-7-14(2)9-20(8-13)17(22)11-24-18(23)10-21-12-19-15-5-3-4-6-16(15)21/h3-6,12-14H,7-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyXOOSGTPONFCEDH-KBPBESRZSA-N
XLogP2.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 5031162
[2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 3692305
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2422296
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2476351
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2386855
1-[3-(benzimidazol-1-yl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117922
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 5035462
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23737677
2-(benzotriazol-1-yloxy)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 25369196
1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 8851893
2-(benzimidazol-1-yl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102737800
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2395671

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (CID 2436915) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)Cn2cnc3ccccc32)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The InChIKey is XOOSGTPONFCEDH-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-7-14(2)9-20(8-13)17(22)11-24-18(23)10-21-12-19-15-5-3-4-6-16(15)21/h3-6,12-14H,7-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate has a molecular weight of 329.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is sourced from PubChem (CID 2436915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).