2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione

C25H30N2O4 — CID 67551931

IUPAC2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc(C2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c(OC)c1
InChIInChI=1S/C25H30N2O4/c1-30-19-9-10-20(23(17-19)31-2)18-11-15-26(16-12-18)13-5-6-14-27-24(28)21-7-3-4-8-22(21)25(27)29/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3
InChIKeyIVJLGOPBHGCWKZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.96
Rot. Bonds8

About 2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 67551931) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione
PubChem CID67551931
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc(C2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c(OC)c1
InChIInChI=1S/C25H30N2O4/c1-30-19-9-10-20(23(17-19)31-2)18-11-15-26(16-12-18)13-5-6-14-27-24(28)21-7-3-4-8-22(21)25(27)29/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3
InChIKeyIVJLGOPBHGCWKZ-UHFFFAOYSA-N
XLogP3.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8834917
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429
2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 20718041
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione
CID 11327592
2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]isoindole-1,3-dione
CID 3771326
2-butyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
CID 42026157
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
CID 21281161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione (CID 67551931) is 2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione is COc1ccc(C2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c(OC)c1.
What is the InChIKey of 2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is IVJLGOPBHGCWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-19-9-10-20(23(17-19)31-2)18-11-15-26(16-12-18)13-5-6-14-27-24(28)21-7-3-4-8-22(21)25(27)29/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3.
What are the key properties of 2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 422.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 67551931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).