3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one

C23H28N2O4 — CID 175508617

IUPAC3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one
SMILESCCOc1ccccc1N1CCN(CC2OCc3cc(OC)ccc3C2=O)CC1
InChIInChI=1S/C23H28N2O4/c1-3-28-21-7-5-4-6-20(21)25-12-10-24(11-13-25)15-22-23(26)19-9-8-18(27-2)14-17(19)16-29-22/h4-9,14,22H,3,10-13,15-16H2,1-2H3
InChIKeyGEVUIUIBJJDLML-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.00
Rot. Bonds6

About 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one

3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one (PubChem CID 175508617) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one.

Molecular Properties

Compound Name3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one
PubChem CID175508617
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one
SMILESCCOc1ccccc1N1CCN(CC2OCc3cc(OC)ccc3C2=O)CC1
InChIInChI=1S/C23H28N2O4/c1-3-28-21-7-5-4-6-20(21)25-12-10-24(11-13-25)15-22-23(26)19-9-8-18(27-2)14-17(19)16-29-22/h4-9,14,22H,3,10-13,15-16H2,1-2H3
InChIKeyGEVUIUIBJJDLML-UHFFFAOYSA-N
XLogP3.00
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 7922202
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CID 22273782
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(2-ethoxyphenyl)piperazine
CID 86795517
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986
ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201953
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 78815634
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903661
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
CID 6975358
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 46856952
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride
CID 45261253
(3E)-5-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]-1H-indol-2-one
CID 113196426

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one?
The IUPAC name of 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one (CID 175508617) is 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one.
What is the SMILES notation for 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one?
The canonical SMILES for 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one is CCOc1ccccc1N1CCN(CC2OCc3cc(OC)ccc3C2=O)CC1.
What is the InChIKey of 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one?
The InChIKey is GEVUIUIBJJDLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-28-21-7-5-4-6-20(21)25-12-10-24(11-13-25)15-22-23(26)19-9-8-18(27-2)14-17(19)16-29-22/h4-9,14,22H,3,10-13,15-16H2,1-2H3.
What are the key properties of 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one?
3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one has a molecular weight of 396.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-isochromen-4-one is sourced from PubChem (CID 175508617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).