(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone

C24H29NO4 — CID 86971149

IUPAC(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESCCOc1ccc2c(c1)CC(C(=O)N1CCCC(COc3ccccc3)C1)CO2
InChIInChI=1S/C24H29NO4/c1-2-27-22-10-11-23-19(14-22)13-20(17-29-23)24(26)25-12-6-7-18(15-25)16-28-21-8-4-3-5-9-21/h3-5,8-11,14,18,20H,2,6-7,12-13,15-17H2,1H3
InChIKeyWKJSGVQDCWAIHK-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.95
Rot. Bonds6

About (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone

(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone (PubChem CID 86971149) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
PubChem CID86971149
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESCCOc1ccc2c(c1)CC(C(=O)N1CCCC(COc3ccccc3)C1)CO2
InChIInChI=1S/C24H29NO4/c1-2-27-22-10-11-23-19(14-22)13-20(17-29-23)24(26)25-12-6-7-18(15-25)16-28-21-8-4-3-5-9-21/h3-5,8-11,14,18,20H,2,6-7,12-13,15-17H2,1H3
InChIKeyWKJSGVQDCWAIHK-UHFFFAOYSA-N
XLogP3.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)morpholine-2-carboxylic acid
CID 119239598
(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397224
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996999
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
(2-methoxycyclohexyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86896284
N-(2-aminoethyl)-1-(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperidine-3-carboxamide
CID 119481076
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549
ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
CID 51926919
(4-aminopiperidin-1-yl)-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 119375217
2-[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]acetic acid
CID 119172257
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734578
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone (CID 86971149) is (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone is CCOc1ccc2c(c1)CC(C(=O)N1CCCC(COc3ccccc3)C1)CO2.
What is the InChIKey of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The InChIKey is WKJSGVQDCWAIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-2-27-22-10-11-23-19(14-22)13-20(17-29-23)24(26)25-12-6-7-18(15-25)16-28-21-8-4-3-5-9-21/h3-5,8-11,14,18,20H,2,6-7,12-13,15-17H2,1H3.
What are the key properties of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone has a molecular weight of 395.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 86971149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).