2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione

C29H34N4O5 — CID 67140224

IUPAC2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(CCCN)N2C(=O)c3cccc(N4CCN(Cc5ccoc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C29H34N4O5/c1-36-25-9-8-21(17-26(25)37-2)23(7-4-11-30)33-28(34)22-5-3-6-24(27(22)29(33)35)32-14-12-31(13-15-32)18-20-10-16-38-19-20/h3,5-6,8-10,16-17,19,23H,4,7,11-15,18,30H2,1-2H3
InChIKeyNVTPOBTXFKMUAQ-UHFFFAOYSA-N
MW518.61 g/mol
LogP3.70
Rot. Bonds10

About 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione

2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 67140224) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID67140224
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(CCCN)N2C(=O)c3cccc(N4CCN(Cc5ccoc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C29H34N4O5/c1-36-25-9-8-21(17-26(25)37-2)23(7-4-11-30)33-28(34)22-5-3-6-24(27(22)29(33)35)32-14-12-31(13-15-32)18-20-10-16-38-19-20/h3,5-6,8-10,16-17,19,23H,4,7,11-15,18,30H2,1-2H3
InChIKeyNVTPOBTXFKMUAQ-UHFFFAOYSA-N
XLogP3.70
TPSA101.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione 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-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 67046112
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-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295945
[(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate
CID 174563408
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295901
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(methylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 58296027
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione
CID 67140204
2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione
CID 58296024
4-[4-(4-cyclobutylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butanamide
CID 67140183
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
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide
CID 90840344
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide
CID 91578746

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (CID 67140224) is 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is COc1ccc(C(CCCN)N2C(=O)c3cccc(N4CCN(Cc5ccoc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is NVTPOBTXFKMUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-36-25-9-8-21(17-26(25)37-2)23(7-4-11-30)33-28(34)22-5-3-6-24(27(22)29(33)35)32-14-12-31(13-15-32)18-20-10-16-38-19-20/h3,5-6,8-10,16-17,19,23H,4,7,11-15,18,30H2,1-2H3.
What are the key properties of 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 518.61 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 67140224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).