2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine

C25H20N4O2 — CID 11475316

IUPAC2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
SMILESNCCc1ccc(-n2cnc3cnc4ccc(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/C25H20N4O2/c26-10-9-16-1-5-19(6-2-16)29-14-28-22-13-27-21-7-3-17(11-20(21)25(22)29)18-4-8-23-24(12-18)31-15-30-23/h1-8,11-14H,9-10,15,26H2
InChIKeyXBECVJQLNLLSKT-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.47
Rot. Bonds4

About 2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine

2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine (PubChem CID 11475316) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
PubChem CID11475316
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
SMILESNCCc1ccc(-n2cnc3cnc4ccc(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/C25H20N4O2/c26-10-9-16-1-5-19(6-2-16)29-14-28-22-13-27-21-7-3-17(11-20(21)25(22)29)18-4-8-23-24(12-18)31-15-30-23/h1-8,11-14H,9-10,15,26H2
InChIKeyXBECVJQLNLLSKT-UHFFFAOYSA-N
XLogP4.47
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine (CID 11475316) is 2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine is NCCc1ccc(-n2cnc3cnc4ccc(-c5ccc6c(c5)OCO6)cc4c32)cc1.
What is the InChIKey of 2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The InChIKey is XBECVJQLNLLSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c26-10-9-16-1-5-19(6-2-16)29-14-28-22-13-27-21-7-3-17(11-20(21)25(22)29)18-4-8-23-24(12-18)31-15-30-23/h1-8,11-14H,9-10,15,26H2.
What are the key properties of 2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine has a molecular weight of 408.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(1,3-benzodioxol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine is sourced from PubChem (CID 11475316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).