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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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).