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

C26H35N3O3 — CID 175264068

IUPAC2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCCC(c1ccc(OC)c(OC)c1)N1Cc2c(cccc2N2CCN(CC)CC2)C1=O
InChIInChI=1S/C26H35N3O3/c1-5-8-22(19-11-12-24(31-3)25(17-19)32-4)29-18-21-20(26(29)30)9-7-10-23(21)28-15-13-27(6-2)14-16-28/h7,9-12,17,22H,5-6,8,13-16,18H2,1-4H3
InChIKeyWAKCQIIQOIKTSC-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.34
Rot. Bonds8

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

2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 175264068) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID175264068
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCCC(c1ccc(OC)c(OC)c1)N1Cc2c(cccc2N2CCN(CC)CC2)C1=O
InChIInChI=1S/C26H35N3O3/c1-5-8-22(19-11-12-24(31-3)25(17-19)32-4)29-18-21-20(26(29)30)9-7-10-23(21)28-15-13-27(6-2)14-16-28/h7,9-12,17,22H,5-6,8,13-16,18H2,1-4H3
InChIKeyWAKCQIIQOIKTSC-UHFFFAOYSA-N
XLogP4.34
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 59868715
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-[(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
2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 67046112
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one
CID 58497136

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 175264068) is 2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCCC(c1ccc(OC)c(OC)c1)N1Cc2c(cccc2N2CCN(CC)CC2)C1=O.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is WAKCQIIQOIKTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-5-8-22(19-11-12-24(31-3)25(17-19)32-4)29-18-21-20(26(29)30)9-7-10-23(21)28-15-13-27(6-2)14-16-28/h7,9-12,17,22H,5-6,8,13-16,18H2,1-4H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 437.58 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 175264068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).