4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one

C22H35BrN2O3 — CID 68860818

IUPAC4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCCCCN(CCCC)CCCCN1Cc2c(cc(OC)c(OC)c2Br)C1=O
InChIInChI=1S/C22H35BrN2O3/c1-5-7-11-24(12-8-6-2)13-9-10-14-25-16-18-17(22(25)26)15-19(27-3)21(28-4)20(18)23/h15H,5-14,16H2,1-4H3
InChIKeyFWYFFWBUBODYJQ-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.10
Rot. Bonds13

About 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one

4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 68860818) has the molecular formula C22H35BrN2O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID68860818
Molecular FormulaC22H35BrN2O3
Molecular Weight455.44 g/mol
Exact Mass454.18
IUPAC Name4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCCCCN(CCCC)CCCCN1Cc2c(cc(OC)c(OC)c2Br)C1=O
InChIInChI=1S/C22H35BrN2O3/c1-5-7-11-24(12-8-6-2)13-9-10-14-25-16-18-17(22(25)26)15-19(27-3)21(28-4)20(18)23/h15H,5-14,16H2,1-4H3
InChIKeyFWYFFWBUBODYJQ-UHFFFAOYSA-N
XLogP5.10
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-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

4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one
CID 68860813
N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 66786920
4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one
CID 68978296
tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 68860787
2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one
CID 76846956
12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one
CID 59053122
2-nonyl-3H-isoindol-1-one
CID 132543397
2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one
CID 166841144
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 3537775
1-(5-bromo-6-methoxy-1,3-dihydroisoindol-2-yl)hexan-1-one
CID 171058611
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
CID 19363480
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220746

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one (CID 68860818) is 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one is CCCCN(CCCC)CCCCN1Cc2c(cc(OC)c(OC)c2Br)C1=O.
What is the InChIKey of 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is FWYFFWBUBODYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrN2O3/c1-5-7-11-24(12-8-6-2)13-9-10-14-25-16-18-17(22(25)26)15-19(27-3)21(28-4)20(18)23/h15H,5-14,16H2,1-4H3.
What are the key properties of 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one?
4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 455.44 g/mol, XLogP of 5.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 68860818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).