2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide

C22H25ClN2O5 — CID 39067413

IUPAC2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1OCC
InChIInChI=1S/C22H25ClN2O5/c1-3-28-19-7-5-15(11-20(19)29-4-2)9-10-24-21(26)13-25-14-22(27)30-18-8-6-16(23)12-17(18)25/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,24,26)
InChIKeyLEVFAMHYVYZDNN-UHFFFAOYSA-N
MW432.90 g/mol
LogP3.22
Rot. Bonds9

About 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide (PubChem CID 39067413) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
PubChem CID39067413
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1OCC
InChIInChI=1S/C22H25ClN2O5/c1-3-28-19-7-5-15(11-20(19)29-4-2)9-10-24-21(26)13-25-14-22(27)30-18-8-6-16(23)12-17(18)25/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,24,26)
InChIKeyLEVFAMHYVYZDNN-UHFFFAOYSA-N
XLogP3.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061119
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 4219123
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410820
2-(3-chlorophenoxy)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 7818885
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 39059673
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 40903482
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
N-(5-acetamido-2-methoxyphenyl)-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 56761541
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-[(2-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]acetamide
CID 3241840

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide (CID 39067413) is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide is CCOc1ccc(CCNC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1OCC.
What is the InChIKey of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?
The InChIKey is LEVFAMHYVYZDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5/c1-3-28-19-7-5-15(11-20(19)29-4-2)9-10-24-21(26)13-25-14-22(27)30-18-8-6-16(23)12-17(18)25/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,24,26).
What are the key properties of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide has a molecular weight of 432.90 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 39067413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).