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

C20H21ClN2O3 — CID 75768405

IUPACN-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)NCCc2ccc(Cl)cc2)Oc2ccccc21
InChIInChI=1S/C20H21ClN2O3/c1-3-23-16-6-4-5-7-17(16)26-20(2,19(23)25)18(24)22-13-12-14-8-10-15(21)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyKPYLTXOOLROAGU-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.20
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide (PubChem CID 75768405) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
PubChem CID75768405
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)NCCc2ccc(Cl)cc2)Oc2ccccc21
InChIInChI=1S/C20H21ClN2O3/c1-3-23-16-6-4-5-7-17(16)26-20(2,19(23)25)18(24)22-13-12-14-8-10-15(21)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyKPYLTXOOLROAGU-UHFFFAOYSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide
CID 75769431
N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768370
N-(3,5-dimethyl-1,2-thiazol-4-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768433
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 75768416
4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769832
methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 75769453
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737555
(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 2229042
4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769822
4-benzyl-2-methyl-3-oxo-N-pyridin-3-yl-1,4-benzoxazine-2-carboxamide
CID 71945902
3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one
CID 122371126

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide (CID 75768405) is N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide is CCN1C(=O)C(C)(C(=O)NCCc2ccc(Cl)cc2)Oc2ccccc21.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The InChIKey is KPYLTXOOLROAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-3-23-16-6-4-5-7-17(16)26-20(2,19(23)25)18(24)22-13-12-14-8-10-15(21)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide has a molecular weight of 372.85 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75768405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).