1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

C19H21N3O3 — CID 118391510

IUPAC1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCOC1CCN(c2cc(-c3cccc(C(C)O)c3)cc3nonc23)C1
InChIInChI=1S/C19H21N3O3/c1-12(23)13-4-3-5-14(8-13)15-9-17-19(21-25-20-17)18(10-15)22-7-6-16(11-22)24-2/h3-5,8-10,12,16,23H,6-7,11H2,1-2H3
InChIKeyNXUUSSGPFMBJCW-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.17
Rot. Bonds4

About 1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 118391510) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID118391510
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCOC1CCN(c2cc(-c3cccc(C(C)O)c3)cc3nonc23)C1
InChIInChI=1S/C19H21N3O3/c1-12(23)13-4-3-5-14(8-13)15-9-17-19(21-25-20-17)18(10-15)22-7-6-16(11-22)24-2/h3-5,8-10,12,16,23H,6-7,11H2,1-2H3
InChIKeyNXUUSSGPFMBJCW-UHFFFAOYSA-N
XLogP3.17
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 118391510) is 1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is COC1CCN(c2cc(-c3cccc(C(C)O)c3)cc3nonc23)C1.
What is the InChIKey of 1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is NXUUSSGPFMBJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12(23)13-4-3-5-14(8-13)15-9-17-19(21-25-20-17)18(10-15)22-7-6-16(11-22)24-2/h3-5,8-10,12,16,23H,6-7,11H2,1-2H3.
What are the key properties of 1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 339.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 118391510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).