5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one

C17H17N3O3 — CID 110866721

IUPAC5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one
SMILESCc1ccc(OCC(=O)n2c(=O)[nH]c3cc(C)c(N)cc32)cc1
InChIInChI=1S/C17H17N3O3/c1-10-3-5-12(6-4-10)23-9-16(21)20-15-8-13(18)11(2)7-14(15)19-17(20)22/h3-8H,9,18H2,1-2H3,(H,19,22)
InChIKeyHCKMHSGXKAFOLH-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.25
Rot. Bonds3

About 5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one

5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one (PubChem CID 110866721) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one
PubChem CID110866721
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one
SMILESCc1ccc(OCC(=O)n2c(=O)[nH]c3cc(C)c(N)cc32)cc1
InChIInChI=1S/C17H17N3O3/c1-10-3-5-12(6-4-10)23-9-16(21)20-15-8-13(18)11(2)7-14(15)19-17(20)22/h3-8H,9,18H2,1-2H3,(H,19,22)
InChIKeyHCKMHSGXKAFOLH-UHFFFAOYSA-N
XLogP2.25
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate
CID 110867315
5-amino-3-benzoyl-6-methyl-1H-benzimidazol-2-one
CID 110867224
3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one
CID 110867336
5-amino-N-cyclohexyl-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874385
5-amino-N-(4-chlorophenyl)-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874390
N-(3-amino-4-methylphenyl)-2-(4-methylphenoxy)acetamide
CID 28867302
N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 113092247
6-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361367
5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride
CID 21444849
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one?
The IUPAC name of 5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one (CID 110866721) is 5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one is Cc1ccc(OCC(=O)n2c(=O)[nH]c3cc(C)c(N)cc32)cc1.
What is the InChIKey of 5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one?
The InChIKey is HCKMHSGXKAFOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-10-3-5-12(6-4-10)23-9-16(21)20-15-8-13(18)11(2)7-14(15)19-17(20)22/h3-8H,9,18H2,1-2H3,(H,19,22).
What are the key properties of 5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one?
5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one has a molecular weight of 311.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 110866721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).