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

C20H18N4O3 — CID 110277610

IUPAC2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C20H18N4O3/c1-13-21-11-12-24(13)15-9-7-14(8-10-15)22-18(25)20(2)19(26)23-16-5-3-4-6-17(16)27-20/h3-12H,1-2H3,(H,22,25)(H,23,26)
InChIKeyGMPCJNXIZGHMRX-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.91
Rot. Bonds3

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

2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 110277610) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID110277610
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C20H18N4O3/c1-13-21-11-12-24(13)15-9-7-14(8-10-15)22-18(25)20(2)19(26)23-16-5-3-4-6-17(16)27-20/h3-12H,1-2H3,(H,22,25)(H,23,26)
InChIKeyGMPCJNXIZGHMRX-UHFFFAOYSA-N
XLogP2.91
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.91
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

N-(4-chloro-3-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795861
(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
(2S)-N-(4-ethylphenyl)-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 97416467
2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768233
N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795956
N-ethyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686360
(2S)-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 97416439
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795897
methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate
CID 51720014
4-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 71691428
N-(4-fluoro-2-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796006

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 110277610) is 2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1nccn1-c1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1.
What is the InChIKey of 2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is GMPCJNXIZGHMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13-21-11-12-24(13)15-9-7-14(8-10-15)22-18(25)20(2)19(26)23-16-5-3-4-6-17(16)27-20/h3-12H,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 110277610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).