N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide

C21H22N4O4 — CID 147110302

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc3ncn(C)c3c2)cc1
InChIInChI=1S/C21H22N4O4/c1-22-20(28)19(18(27)11-26)25(3)21(29)14-6-4-13(5-7-14)15-8-9-16-17(10-15)24(2)12-23-16/h4-10,12,19,26H,11H2,1-3H3,(H,22,28)
InChIKeyBMJJURBUXNOJLF-UHFFFAOYSA-N
MW394.43 g/mol
LogP0.99
Rot. Bonds6

About N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide (PubChem CID 147110302) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide
PubChem CID147110302
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc3ncn(C)c3c2)cc1
InChIInChI=1S/C21H22N4O4/c1-22-20(28)19(18(27)11-26)25(3)21(29)14-6-4-13(5-7-14)15-8-9-16-17(10-15)24(2)12-23-16/h4-10,12,19,26H,11H2,1-3H3,(H,22,28)
InChIKeyBMJJURBUXNOJLF-UHFFFAOYSA-N
XLogP0.99
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide (CID 147110302) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc3ncn(C)c3c2)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide?
The InChIKey is BMJJURBUXNOJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-22-20(28)19(18(27)11-26)25(3)21(29)14-6-4-13(5-7-14)15-8-9-16-17(10-15)24(2)12-23-16/h4-10,12,19,26H,11H2,1-3H3,(H,22,28).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide has a molecular weight of 394.43 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide is sourced from PubChem (CID 147110302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).