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

C20H20N4O3 — CID 75768200

IUPACN-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCn1c(CNC(=O)C2(C)Oc3ccccc3NC2=O)nc2ccccc21
InChIInChI=1S/C20H20N4O3/c1-3-24-15-10-6-4-8-13(15)22-17(24)12-21-18(25)20(2)19(26)23-14-9-5-7-11-16(14)27-20/h4-11H,3,12H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyVLXRUXCTRJFRGJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.46
Rot. Bonds4

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

N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75768200) has the molecular formula C20H20N4O3 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75768200
Molecular FormulaC20H20N4O3
Molecular Weight364.40 g/mol
Exact Mass364.15
IUPAC NameN-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCn1c(CNC(=O)C2(C)Oc3ccccc3NC2=O)nc2ccccc21
InChIInChI=1S/C20H20N4O3/c1-3-24-15-10-6-4-8-13(15)22-17(24)12-21-18(25)20(2)19(26)23-14-9-5-7-11-16(14)27-20/h4-11H,3,12H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyVLXRUXCTRJFRGJ-UHFFFAOYSA-N
XLogP2.46
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-oxo-N-(1-propylbenzimidazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide
CID 75795927
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CID 75796156
N-[(1-ethylbenzimidazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 118771248
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 47012382
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 18121498
1-(4-chlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 17484999
N-[(1-ethylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969775
(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
N-(1-ethylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686389
N-[(1-ethylbenzimidazol-2-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 71944245
N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18116758
3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide
CID 24549089

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75768200) is N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CCn1c(CNC(=O)C2(C)Oc3ccccc3NC2=O)nc2ccccc21.
What is the InChIKey of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is VLXRUXCTRJFRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-24-15-10-6-4-8-13(15)22-17(24)12-21-18(25)20(2)19(26)23-14-9-5-7-11-16(14)27-20/h4-11H,3,12H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75768200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).