N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide

C14H17N3O4 — CID 49169137

IUPACN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide
SMILESCn1c(=O)n(C)c2cc(NC(=O)C3COCCO3)ccc21
InChIInChI=1S/C14H17N3O4/c1-16-10-4-3-9(7-11(10)17(2)14(16)19)15-13(18)12-8-20-5-6-21-12/h3-4,7,12H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyWDZHEWWVQWMJGH-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.23
Rot. Bonds2

About N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide (PubChem CID 49169137) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide
PubChem CID49169137
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide
SMILESCn1c(=O)n(C)c2cc(NC(=O)C3COCCO3)ccc21
InChIInChI=1S/C14H17N3O4/c1-16-10-4-3-9(7-11(10)17(2)14(16)19)15-13(18)12-8-20-5-6-21-12/h3-4,7,12H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyWDZHEWWVQWMJGH-UHFFFAOYSA-N
XLogP0.23
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 55110602
N-(3-chloro-4-hydroxyphenyl)-1,4-dioxane-2-carboxamide
CID 64788498
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975675
N-(6-methoxy-3-pyridinyl)-1,4-dioxane-2-carboxamide
CID 47178164
N-(3-methyl-4-sulfamoylphenyl)-1,4-dioxane-2-carboxamide
CID 62805272
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-1,4-dioxane-2-carboxamide
CID 76949528
N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide
CID 43662818
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide
CID 63901328
N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide
CID 47176741
(E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781366

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide (CID 49169137) is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide is Cn1c(=O)n(C)c2cc(NC(=O)C3COCCO3)ccc21.
What is the InChIKey of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is WDZHEWWVQWMJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-16-10-4-3-9(7-11(10)17(2)14(16)19)15-13(18)12-8-20-5-6-21-12/h3-4,7,12H,5-6,8H2,1-2H3,(H,15,18).
What are the key properties of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide?
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 49169137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).