N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide

C21H22N4O3 — CID 75768370

IUPACN-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)NCCn2cnc3ccccc32)Oc2ccccc21
InChIInChI=1S/C21H22N4O3/c1-3-25-17-10-6-7-11-18(17)28-21(2,20(25)27)19(26)22-12-13-24-14-23-15-8-4-5-9-16(15)24/h4-11,14H,3,12-13H2,1-2H3,(H,22,26)
InChIKeyWGACURCBAOUPDN-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.36
Rot. Bonds5

About N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide

N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide (PubChem CID 75768370) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
PubChem CID75768370
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)NCCn2cnc3ccccc32)Oc2ccccc21
InChIInChI=1S/C21H22N4O3/c1-3-25-17-10-6-7-11-18(17)28-21(2,20(25)27)19(26)22-12-13-24-14-23-15-8-4-5-9-16(15)24/h4-11,14H,3,12-13H2,1-2H3,(H,22,26)
InChIKeyWGACURCBAOUPDN-UHFFFAOYSA-N
XLogP2.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768303
N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768405
methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 75769453
N-[2-(benzimidazol-1-yl)ethyl]butanamide
CID 47404733
N-(3,5-dimethyl-1,2-thiazol-4-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768433
N-[2-(benzimidazol-1-yl)ethylcarbamoyl]pentanamide
CID 3042276
4-ethyl-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768290
N-[2-(benzimidazol-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 47069226
N-[2-(benzimidazol-1-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47929228
N-[2-(benzimidazol-1-yl)ethyl]-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetamide
CID 71828318
N-[2-(benzimidazol-1-yl)ethyl]thiophene-2-carboxamide
CID 51091236
1-amino-N-[3-(benzimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 61250242

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide (CID 75768370) is N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide is CCN1C(=O)C(C)(C(=O)NCCn2cnc3ccccc32)Oc2ccccc21.
What is the InChIKey of N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The InChIKey is WGACURCBAOUPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-25-17-10-6-7-11-18(17)28-21(2,20(25)27)19(26)22-12-13-24-14-23-15-8-4-5-9-16(15)24/h4-11,14H,3,12-13H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75768370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).