3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile

C17H21ClN2O3 — CID 7893254

IUPAC3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Cl)c1OCC(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C17H21ClN2O3/c1-11-5-4-6-12(2)20(11)16(21)10-23-17-14(18)7-13(9-19)8-15(17)22-3/h7-8,11-12H,4-6,10H2,1-3H3/t11-,12-/m0/s1
InChIKeyZDWJMDFKXNALII-RYUDHWBXSA-N
MW336.82 g/mol
LogP3.39
Rot. Bonds4

About 3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile

3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile (PubChem CID 7893254) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile
PubChem CID7893254
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Cl)c1OCC(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C17H21ClN2O3/c1-11-5-4-6-12(2)20(11)16(21)10-23-17-14(18)7-13(9-19)8-15(17)22-3/h7-8,11-12H,4-6,10H2,1-3H3/t11-,12-/m0/s1
InChIKeyZDWJMDFKXNALII-RYUDHWBXSA-N
XLogP3.39
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 11901086
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 11892412
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-3-chloro-5-methoxybenzonitrile
CID 7893208
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 1293391
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 7964565
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7684035
4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 97256345
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
N-benzyl-2-(2-chloro-4-cyano-6-methoxyphenoxy)acetamide
CID 7893217
2-(2-chloro-4-cyano-6-methoxyphenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 7893268
1-(2,6-dimethylpiperidin-1-yl)-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone
CID 112788184
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804850

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile (CID 7893254) is 3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(Cl)c1OCC(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of 3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile?
The InChIKey is ZDWJMDFKXNALII-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-11-5-4-6-12(2)20(11)16(21)10-23-17-14(18)7-13(9-19)8-15(17)22-3/h7-8,11-12H,4-6,10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile?
3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile has a molecular weight of 336.82 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 7893254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).