(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone

C21H28N4O4 — CID 86935750

IUPAC(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCCOc1ccc2c(c1)CC(C(=O)N1CCN(Cc3noc(CC)n3)CC1)CO2
InChIInChI=1S/C21H28N4O4/c1-3-20-22-19(23-29-20)13-24-7-9-25(10-8-24)21(26)16-11-15-12-17(27-4-2)5-6-18(15)28-14-16/h5-6,12,16H,3-4,7-11,13-14H2,1-2H3
InChIKeyGHNNJAIGRJXNNM-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.93
Rot. Bonds6

About (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone

(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 86935750) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
PubChem CID86935750
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCCOc1ccc2c(c1)CC(C(=O)N1CCN(Cc3noc(CC)n3)CC1)CO2
InChIInChI=1S/C21H28N4O4/c1-3-20-22-19(23-29-20)13-24-7-9-25(10-8-24)21(26)16-11-15-12-17(27-4-2)5-6-18(15)28-14-16/h5-6,12,16H,3-4,7-11,13-14H2,1-2H3
InChIKeyGHNNJAIGRJXNNM-UHFFFAOYSA-N
XLogP1.93
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

4-(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)morpholine-2-carboxylic acid
CID 119239598
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996999
6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86897008
[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120636123
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971149
2-[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]acetic acid
CID 119172257
(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86896181
(4-aminopiperidin-1-yl)-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 119375217
(2-methoxycyclohexyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86896284
6-ethoxy-N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 120831058
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
CID 22578171
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483122

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone (CID 86935750) is (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone is CCOc1ccc2c(c1)CC(C(=O)N1CCN(Cc3noc(CC)n3)CC1)CO2.
What is the InChIKey of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is GHNNJAIGRJXNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-20-22-19(23-29-20)13-24-7-9-25(10-8-24)21(26)16-11-15-12-17(27-4-2)5-6-18(15)28-14-16/h5-6,12,16H,3-4,7-11,13-14H2,1-2H3.
What are the key properties of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 400.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 86935750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).