N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H23N3O3 — CID 10292975

IUPACN-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(C)cc(-c2ncc(C)n2NC(=O)c2ccc3c(c2C)OCCO3)c1
InChIInChI=1S/C22H23N3O3/c1-13-9-14(2)11-17(10-13)21-23-12-15(3)25(21)24-22(26)18-5-6-19-20(16(18)4)28-8-7-27-19/h5-6,9-12H,7-8H2,1-4H3,(H,24,26)
InChIKeyVUAKOLVPVJLGFH-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.94
Rot. Bonds3

About N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 10292975) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID10292975
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(C)cc(-c2ncc(C)n2NC(=O)c2ccc3c(c2C)OCCO3)c1
InChIInChI=1S/C22H23N3O3/c1-13-9-14(2)11-17(10-13)21-23-12-15(3)25(21)24-22(26)18-5-6-19-20(16(18)4)28-8-7-27-19/h5-6,9-12H,7-8H2,1-4H3,(H,24,26)
InChIKeyVUAKOLVPVJLGFH-UHFFFAOYSA-N
XLogP3.94
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 10292975) is N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc(C)cc(-c2ncc(C)n2NC(=O)c2ccc3c(c2C)OCCO3)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is VUAKOLVPVJLGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13-9-14(2)11-17(10-13)21-23-12-15(3)25(21)24-22(26)18-5-6-19-20(16(18)4)28-8-7-27-19/h5-6,9-12H,7-8H2,1-4H3,(H,24,26).
What are the key properties of N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenyl)-5-methylimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 10292975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).