4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile

C18H24N2O3 — CID 11901086

IUPAC4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C18H24N2O3/c1-4-22-17-10-15(11-19)8-9-16(17)23-12-18(21)20-13(2)6-5-7-14(20)3/h8-10,13-14H,4-7,12H2,1-3H3/t13-,14-/m0/s1
InChIKeyGYNZLFANCLWAPV-KBPBESRZSA-N
MW316.40 g/mol
LogP3.13
Rot. Bonds5

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

4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile (PubChem CID 11901086) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
PubChem CID11901086
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C18H24N2O3/c1-4-22-17-10-15(11-19)8-9-16(17)23-12-18(21)20-13(2)6-5-7-14(20)3/h8-10,13-14H,4-7,12H2,1-3H3/t13-,14-/m0/s1
InChIKeyGYNZLFANCLWAPV-KBPBESRZSA-N
XLogP3.13
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 97256345
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 7964565
2-(4-cyano-2-ethoxyphenoxy)-N-cyclopentylacetamide
CID 7993285
4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 94103332
3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile
CID 7893254
(3,4-diethoxyphenyl)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 976266
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 55336527
3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 56799844
3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
CID 64749862
3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 8676993
3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46570156
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile (CID 11901086) is 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
The InChIKey is GYNZLFANCLWAPV-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-22-17-10-15(11-19)8-9-16(17)23-12-18(21)20-13(2)6-5-7-14(20)3/h8-10,13-14H,4-7,12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile has a molecular weight of 316.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 11901086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).