2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione

C28H37N3O5 — CID 67046112

IUPAC2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
SMILESCCOCCCC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN(CC)CC3)c2C1=O
InChIInChI=1S/C28H37N3O5/c1-5-29-14-16-30(17-15-29)23-10-7-9-21-26(23)28(33)31(27(21)32)22(11-8-18-36-6-2)20-12-13-24(34-3)25(19-20)35-4/h7,9-10,12-13,19,22H,5-6,8,11,14-18H2,1-4H3
InChIKeyFDYDTJLGMCSVPA-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.00
Rot. Bonds11

About 2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione

2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione (PubChem CID 67046112) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
PubChem CID67046112
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
SMILESCCOCCCC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN(CC)CC3)c2C1=O
InChIInChI=1S/C28H37N3O5/c1-5-29-14-16-30(17-15-29)23-10-7-9-21-26(23)28(33)31(27(21)32)22(11-8-18-36-6-2)20-12-13-24(34-3)25(19-20)35-4/h7,9-10,12-13,19,22H,5-6,8,11,14-18H2,1-4H3
InChIKeyFDYDTJLGMCSVPA-UHFFFAOYSA-N
XLogP4.00
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295945
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295901
[(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate
CID 174563408
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 67140224
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide
CID 140592615
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(methylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 58296027
4-[4-(4-cyclobutylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butanamide
CID 67140183
2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 175264068
4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide
CID 67140614
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
CID 58295861
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide
CID 70314425
tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]carbamate
CID 67046298

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione (CID 67046112) is 2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione is CCOCCCC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN(CC)CC3)c2C1=O.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
The InChIKey is FDYDTJLGMCSVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-5-29-14-16-30(17-15-29)23-10-7-9-21-26(23)28(33)31(27(21)32)22(11-8-18-36-6-2)20-12-13-24(34-3)25(19-20)35-4/h7,9-10,12-13,19,22H,5-6,8,11,14-18H2,1-4H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione has a molecular weight of 495.62 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 67046112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).