2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide

C18H17N3O4 — CID 121282593

IUPAC2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide
SMILESCN(C)C(=O)Cc1cncc(C2=COc3c(cccc3C(N)=O)O2)c1
InChIInChI=1S/C18H17N3O4/c1-21(2)16(22)7-11-6-12(9-20-8-11)15-10-24-17-13(18(19)23)4-3-5-14(17)25-15/h3-6,8-10H,7H2,1-2H3,(H2,19,23)
InChIKeyOFSUERQQKPWSRR-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.58
Rot. Bonds4

About 2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide

2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide (PubChem CID 121282593) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide
PubChem CID121282593
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide
SMILESCN(C)C(=O)Cc1cncc(C2=COc3c(cccc3C(N)=O)O2)c1
InChIInChI=1S/C18H17N3O4/c1-21(2)16(22)7-11-6-12(9-20-8-11)15-10-24-17-13(18(19)23)4-3-5-14(17)25-15/h3-6,8-10H,7H2,1-2H3,(H2,19,23)
InChIKeyOFSUERQQKPWSRR-UHFFFAOYSA-N
XLogP1.58
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide (CID 121282593) is 2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide is CN(C)C(=O)Cc1cncc(C2=COc3c(cccc3C(N)=O)O2)c1.
What is the InChIKey of 2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide?
The InChIKey is OFSUERQQKPWSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-21(2)16(22)7-11-6-12(9-20-8-11)15-10-24-17-13(18(19)23)4-3-5-14(17)25-15/h3-6,8-10H,7H2,1-2H3,(H2,19,23).
What are the key properties of 2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide?
2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(dimethylamino)-2-oxoethyl]-3-pyridinyl]-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 121282593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).