N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide

C21H25N3O3 — CID 18225583

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCn1c(=O)n(CCC(=O)Nc2cc(C(C)(C)C)ccc2O)c2ccccc21
InChIInChI=1S/C21H25N3O3/c1-21(2,3)14-9-10-18(25)15(13-14)22-19(26)11-12-24-17-8-6-5-7-16(17)23(4)20(24)27/h5-10,13,25H,11-12H2,1-4H3,(H,22,26)
InChIKeyAIGUDWDAGFYMAW-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.37
Rot. Bonds4

About N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide

N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide (PubChem CID 18225583) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
PubChem CID18225583
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCn1c(=O)n(CCC(=O)Nc2cc(C(C)(C)C)ccc2O)c2ccccc21
InChIInChI=1S/C21H25N3O3/c1-21(2,3)14-9-10-18(25)15(13-14)22-19(26)11-12-24-17-8-6-5-7-16(17)23(4)20(24)27/h5-10,13,25H,11-12H2,1-4H3,(H,22,26)
InChIKeyAIGUDWDAGFYMAW-UHFFFAOYSA-N
XLogP3.37
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 16591022
4-tert-butyl-N'-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]benzohydrazide
CID 24634971
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 16591097
N-(5-tert-butyl-2-hydroxyphenyl)pentanamide
CID 29265334
N-(1,2-dihydroacenaphthylen-5-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18206563
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 16591562
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-propoxyphenyl)propanamide
CID 16597390
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16599570
N-(4-ethylphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16591399
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16602077
N-(5-tert-butyl-2-hydroxyphenyl)tetradecanamide
CID 58819419
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide
CID 16961963

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide (CID 18225583) is N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide is Cn1c(=O)n(CCC(=O)Nc2cc(C(C)(C)C)ccc2O)c2ccccc21.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The InChIKey is AIGUDWDAGFYMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,3)14-9-10-18(25)15(13-14)22-19(26)11-12-24-17-8-6-5-7-16(17)23(4)20(24)27/h5-10,13,25H,11-12H2,1-4H3,(H,22,26).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide has a molecular weight of 367.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide is sourced from PubChem (CID 18225583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).