2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione

C25H33N3O5 — CID 58296024

IUPAC2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione
SMILESCOc1ccc([C@@H](CCCN)N2C(=O)c3cccc(OCCCN(C)C)c3C2=O)cc1OC
InChIInChI=1S/C25H33N3O5/c1-27(2)14-7-15-33-21-10-5-8-18-23(21)25(30)28(24(18)29)19(9-6-13-26)17-11-12-20(31-3)22(16-17)32-4/h5,8,10-12,16,19H,6-7,9,13-15,26H2,1-4H3/t19-/m1/s1
InChIKeyWOEUEVHUSDIAPU-LJQANCHMSA-N
MW455.56 g/mol
LogP3.11
Rot. Bonds12

About 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione

2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione (PubChem CID 58296024) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione
PubChem CID58296024
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione
SMILESCOc1ccc([C@@H](CCCN)N2C(=O)c3cccc(OCCCN(C)C)c3C2=O)cc1OC
InChIInChI=1S/C25H33N3O5/c1-27(2)14-7-15-33-21-10-5-8-18-23(21)25(30)28(24(18)29)19(9-6-13-26)17-11-12-20(31-3)22(16-17)32-4/h5,8,10-12,16,19H,6-7,9,13-15,26H2,1-4H3/t19-/m1/s1
InChIKeyWOEUEVHUSDIAPU-LJQANCHMSA-N
XLogP3.11
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione
CID 67140204
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 67140224
4-hydroxy-2-[3-hydroxy-1-(4-methoxy-3-propoxyphenyl)propyl]isoindole-1,3-dione
CID 56988950
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
CID 58295861
4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione
CID 57042804
2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 67046112
3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate
CID 135370014
3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate
CID 174686421
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295901
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione (CID 58296024) is 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione is COc1ccc([C@@H](CCCN)N2C(=O)c3cccc(OCCCN(C)C)c3C2=O)cc1OC.
What is the InChIKey of 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione?
The InChIKey is WOEUEVHUSDIAPU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-27(2)14-7-15-33-21-10-5-8-18-23(21)25(30)28(24(18)29)19(9-6-13-26)17-11-12-20(31-3)22(16-17)32-4/h5,8,10-12,16,19H,6-7,9,13-15,26H2,1-4H3/t19-/m1/s1.
What are the key properties of 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione?
2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione has a molecular weight of 455.56 g/mol, XLogP of 3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione is sourced from PubChem (CID 58296024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).