4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol

C21H17N3O3 — CID 650218

IUPAC4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol
SMILESOc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H17N3O3/c25-16-7-5-15(6-8-16)20-21(24-10-2-1-3-19(24)23-20)22-12-14-4-9-17-18(11-14)27-13-26-17/h1-11,22,25H,12-13H2
InChIKeyDVVPDZMOHQSTLB-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.05
Rot. Bonds4

About 4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol

4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol (PubChem CID 650218) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol
PubChem CID650218
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol
SMILESOc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H17N3O3/c25-16-7-5-15(6-8-16)20-21(24-10-2-1-3-19(24)23-20)22-12-14-4-9-17-18(11-14)27-13-26-17/h1-11,22,25H,12-13H2
InChIKeyDVVPDZMOHQSTLB-UHFFFAOYSA-N
XLogP4.05
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol (CID 650218) is 4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol is Oc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol?
The InChIKey is DVVPDZMOHQSTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-16-7-5-15(6-8-16)20-21(24-10-2-1-3-19(24)23-20)22-12-14-4-9-17-18(11-14)27-13-26-17/h1-11,22,25H,12-13H2.
What are the key properties of 4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol?
4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol has a molecular weight of 359.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]phenol is sourced from PubChem (CID 650218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).