N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide

C16H21ClN2O3 — CID 39068952

IUPACN-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CC(=O)Oc2ccc(Cl)cc21)C(C)(C)C
InChIInChI=1S/C16H21ClN2O3/c1-5-19(16(2,3)4)14(20)9-18-10-15(21)22-13-7-6-11(17)8-12(13)18/h6-8H,5,9-10H2,1-4H3
InChIKeyNMIDZEUOGIAKEV-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.71
Rot. Bonds3

About N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide

N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide (PubChem CID 39068952) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide
PubChem CID39068952
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC NameN-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CC(=O)Oc2ccc(Cl)cc21)C(C)(C)C
InChIInChI=1S/C16H21ClN2O3/c1-5-19(16(2,3)4)14(20)9-18-10-15(21)22-13-7-6-11(17)8-12(13)18/h6-8H,5,9-10H2,1-4H3
InChIKeyNMIDZEUOGIAKEV-UHFFFAOYSA-N
XLogP2.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N,N-bis(2-methoxyethyl)acetamide
CID 39069021
ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate
CID 39068993
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39067301
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)acetamide
CID 39067403
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-hydroxyphenyl)acetamide
CID 39059506
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 39069724
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 39067359
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 39067406
N,N-dimethyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068928
6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068946
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 39067413

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide?
The IUPAC name of N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide (CID 39068952) is N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide.
What is the SMILES notation for N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide?
The canonical SMILES for N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide is CCN(C(=O)CN1CC(=O)Oc2ccc(Cl)cc21)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide?
The InChIKey is NMIDZEUOGIAKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-5-19(16(2,3)4)14(20)9-18-10-15(21)22-13-7-6-11(17)8-12(13)18/h6-8H,5,9-10H2,1-4H3.
What are the key properties of N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide?
N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide has a molecular weight of 324.81 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide is sourced from PubChem (CID 39068952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).