N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H16N4O3 — CID 45248847

IUPACN-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1cccnc1-n1ccnc1)C1COc2ccccc2O1
InChIInChI=1S/C18H16N4O3/c23-18(16-11-24-14-5-1-2-6-15(14)25-16)21-10-13-4-3-7-20-17(13)22-9-8-19-12-22/h1-9,12,16H,10-11H2,(H,21,23)
InChIKeyCOFZYUYLXQRLBB-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.72
Rot. Bonds4

About N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 45248847) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID45248847
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1cccnc1-n1ccnc1)C1COc2ccccc2O1
InChIInChI=1S/C18H16N4O3/c23-18(16-11-24-14-5-1-2-6-15(14)25-16)21-10-13-4-3-7-20-17(13)22-9-8-19-12-22/h1-9,12,16H,10-11H2,(H,21,23)
InChIKeyCOFZYUYLXQRLBB-UHFFFAOYSA-N
XLogP1.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30379318
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
2-(furan-2-yl)-N-[(2-imidazol-1-yl-3-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 71936589
N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 56749217
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 56718456
(3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7040843
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide
CID 56711373
(2R)-2-amino-N-[(2-imidazol-1-yl-3-pyridinyl)methyl]propanamide;dihydrochloride
CID 119848231
(3S)-N-(2-pyrazin-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29180371
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79531291
N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108749292

Frequently Asked Questions

What is the IUPAC name of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 45248847) is N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1cccnc1-n1ccnc1)C1COc2ccccc2O1.
What is the InChIKey of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is COFZYUYLXQRLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(16-11-24-14-5-1-2-6-15(14)25-16)21-10-13-4-3-7-20-17(13)22-9-8-19-12-22/h1-9,12,16H,10-11H2,(H,21,23).
What are the key properties of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 45248847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).