4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one

C19H29BrN2O3 — CID 68860813

IUPAC4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCCN(CC)CCCC(C)N1Cc2c(cc(OC)c(OC)c2Br)C1=O
InChIInChI=1S/C19H29BrN2O3/c1-6-21(7-2)10-8-9-13(3)22-12-15-14(19(22)23)11-16(24-4)18(25-5)17(15)20/h11,13H,6-10,12H2,1-5H3
InChIKeyCAKIPCSMXVGQID-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.93
Rot. Bonds9

About 4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one

4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 68860813) has the molecular formula C19H29BrN2O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID68860813
Molecular FormulaC19H29BrN2O3
Molecular Weight413.36 g/mol
Exact Mass412.14
IUPAC Name4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCCN(CC)CCCC(C)N1Cc2c(cc(OC)c(OC)c2Br)C1=O
InChIInChI=1S/C19H29BrN2O3/c1-6-21(7-2)10-8-9-13(3)22-12-15-14(19(22)23)11-16(24-4)18(25-5)17(15)20/h11,13H,6-10,12H2,1-5H3
InChIKeyCAKIPCSMXVGQID-UHFFFAOYSA-N
XLogP3.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-bromo-4,5-dimethoxybenzamide
CID 1008056
7-Bromo-6-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 58053705
(3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one
CID 11258670
(13aS)-12-bromo-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 139216219
(3-Bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 2425873
2-(6-Bromo-3,4-diethoxy-2-fluorobenzyl)isoindol-1,3-dione
CID 57838366
7-bromo-3-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-5-fluoro-3H-isoindol-1-one
CID 178998882
6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide
CID 11370728
(3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 11420230
5,6-dimethoxy-2-propyl-3H-isoindol-1-one
CID 86014069
2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one
CID 101494723
[(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone
CID 135011232

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one (CID 68860813) is 4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one is CCN(CC)CCCC(C)N1Cc2c(cc(OC)c(OC)c2Br)C1=O.
What is the InChIKey of 4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is CAKIPCSMXVGQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O3/c1-6-21(7-2)10-8-9-13(3)22-12-15-14(19(22)23)11-16(24-4)18(25-5)17(15)20/h11,13H,6-10,12H2,1-5H3.
What are the key properties of 4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one?
4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 413.36 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 68860813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).