6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one

C17H17N3O4 — CID 110866696

IUPAC6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one
SMILESCOc1cc(OC)cc(C(=O)n2c(=O)[nH]c3cc(N)c(C)cc32)c1
InChIInChI=1S/C17H17N3O4/c1-9-4-15-14(8-13(9)18)19-17(22)20(15)16(21)10-5-11(23-2)7-12(6-10)24-3/h4-8H,18H2,1-3H3,(H,19,22)
InChIKeyIXBVXLLUHWOHNM-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.93
Rot. Bonds3

About 6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one

6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one (PubChem CID 110866696) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one
PubChem CID110866696
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one
SMILESCOc1cc(OC)cc(C(=O)n2c(=O)[nH]c3cc(N)c(C)cc32)c1
InChIInChI=1S/C17H17N3O4/c1-9-4-15-14(8-13(9)18)19-17(22)20(15)16(21)10-5-11(23-2)7-12(6-10)24-3/h4-8H,18H2,1-3H3,(H,19,22)
InChIKeyIXBVXLLUHWOHNM-UHFFFAOYSA-N
XLogP1.93
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-benzoyl-6-methyl-1H-benzimidazol-2-one
CID 110867224
6-amino-3-(2,4-dichlorobenzoyl)-5-methyl-1H-benzimidazol-2-one
CID 110867323
ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate
CID 110867315
5-amino-N-(4-chlorophenyl)-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874390
5-amino-N-cyclohexyl-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874385
5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one
CID 110866721
3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one
CID 110867336
6-amino-N-cyclohexyl-5-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874386
3-(2,6-dichlorobenzoyl)-6-methoxy-1H-benzimidazol-2-one
CID 141405992
6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one
CID 110867400
6-amino-3-(2,3-dimethylquinoxaline-6-carbonyl)-1H-benzimidazol-2-one
CID 110743859
2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile
CID 110867465

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one (CID 110866696) is 6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one is COc1cc(OC)cc(C(=O)n2c(=O)[nH]c3cc(N)c(C)cc32)c1.
What is the InChIKey of 6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one?
The InChIKey is IXBVXLLUHWOHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-9-4-15-14(8-13(9)18)19-17(22)20(15)16(21)10-5-11(23-2)7-12(6-10)24-3/h4-8H,18H2,1-3H3,(H,19,22).
What are the key properties of 6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one?
6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one has a molecular weight of 327.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 110866696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).