2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C29H34N4O3 — CID 59868715

IUPAC2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN(C(c2cccc(N)c2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C29H34N4O3/c1-4-31-13-15-32(16-14-31)25-10-6-9-23-24(25)19-33(29(23)34)28(20-7-5-8-22(30)17-20)21-11-12-26(35-2)27(18-21)36-3/h5-12,17-18,28H,4,13-16,19,30H2,1-3H3
InChIKeyGBXGSZUMDCDUDB-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.17
Rot. Bonds7

About 2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 59868715) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID59868715
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN(C(c2cccc(N)c2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C29H34N4O3/c1-4-31-13-15-32(16-14-31)25-10-6-9-23-24(25)19-33(29(23)34)28(20-7-5-8-22(30)17-20)21-11-12-26(35-2)27(18-21)36-3/h5-12,17-18,28H,4,13-16,19,30H2,1-3H3
InChIKeyGBXGSZUMDCDUDB-UHFFFAOYSA-N
XLogP4.17
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 175264068
2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25125765
[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl] methanesulfonate;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 162133775
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25127077
2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 74388970
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide
CID 25124732
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid
CID 161285118
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 158368016
2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate
CID 160632316
2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 67046112
(7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one
CID 66752041
2-[(1R)-4-[(2-chlorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 160586285

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 59868715) is 2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN(C(c2cccc(N)c2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is GBXGSZUMDCDUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-4-31-13-15-32(16-14-31)25-10-6-9-23-24(25)19-33(29(23)34)28(20-7-5-8-22(30)17-20)21-11-12-26(35-2)27(18-21)36-3/h5-12,17-18,28H,4,13-16,19,30H2,1-3H3.
What are the key properties of 2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 486.62 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 59868715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).