N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H17N3O3 — CID 2880709

IUPACN-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H17N3O3/c26-22(15-8-9-19-20(13-15)28-11-10-27-19)23-16-5-3-4-14(12-16)21-24-17-6-1-2-7-18(17)25-21/h1-9,12-13H,10-11H2,(H,23,26)(H,24,25)
InChIKeyGFIVAICXNHIFGK-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.25
Rot. Bonds3

About N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2880709) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2880709
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC NameN-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H17N3O3/c26-22(15-8-9-19-20(13-15)28-11-10-27-19)23-16-5-3-4-14(12-16)21-24-17-6-1-2-7-18(17)25-21/h1-9,12-13H,10-11H2,(H,23,26)(H,24,25)
InChIKeyGFIVAICXNHIFGK-UHFFFAOYSA-N
XLogP4.25
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2880709) is N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is GFIVAICXNHIFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-22(15-8-9-19-20(13-15)28-11-10-27-19)23-16-5-3-4-14(12-16)21-24-17-6-1-2-7-18(17)25-21/h1-9,12-13H,10-11H2,(H,23,26)(H,24,25).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2880709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).