[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C25H31NO4 — CID 18273478

IUPAC[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCCOc1ccc(CCC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)cc1
InChIInChI=1S/C25H31NO4/c1-3-28-21-12-10-19(11-13-21)8-9-20-14-16-26(17-15-20)25(27)24-18(2)29-22-6-4-5-7-23(22)30-24/h4-7,10-13,18,20,24H,3,8-9,14-17H2,1-2H3
InChIKeyPOYMKOIYFXRLDL-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.49
Rot. Bonds6

About [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 18273478) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID18273478
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCCOc1ccc(CCC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)cc1
InChIInChI=1S/C25H31NO4/c1-3-28-21-12-10-19(11-13-21)8-9-20-14-16-26(17-15-20)25(27)24-18(2)29-22-6-4-5-7-23(22)30-24/h4-7,10-13,18,20,24H,3,8-9,14-17H2,1-2H3
InChIKeyPOYMKOIYFXRLDL-UHFFFAOYSA-N
XLogP4.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1-benzofuran-2-yl-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 55478981
3-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 119275974
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120619337
tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 52544737
1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55514283
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]methanone
CID 90566437
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 43041303
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-nitrophenyl)methanone
CID 24575263
4-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]pentan-1-one
CID 120559552
2-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120785119
2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-N-(2-propoxyphenyl)acetamide
CID 18226789
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 119662439

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 18273478) is [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is CCOc1ccc(CCC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)cc1.
What is the InChIKey of [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is POYMKOIYFXRLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-3-28-21-12-10-19(11-13-21)8-9-20-14-16-26(17-15-20)25(27)24-18(2)29-22-6-4-5-7-23(22)30-24/h4-7,10-13,18,20,24H,3,8-9,14-17H2,1-2H3.
What are the key properties of [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 409.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 18273478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).