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

C22H26N2O5 — CID 39061119

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CN2CC(=O)Oc3ccccc32)cc1OCC
InChIInChI=1S/C22H26N2O5/c1-3-27-19-10-9-16(13-20(19)28-4-2)11-12-23-21(25)14-24-15-22(26)29-18-8-6-5-7-17(18)24/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeyDURSZQPVTMJLAL-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.57
Rot. Bonds9

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39061119) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39061119
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CN2CC(=O)Oc3ccccc32)cc1OCC
InChIInChI=1S/C22H26N2O5/c1-3-27-19-10-9-16(13-20(19)28-4-2)11-12-23-21(25)14-24-15-22(26)29-18-8-6-5-7-17(18)24/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeyDURSZQPVTMJLAL-UHFFFAOYSA-N
XLogP2.57
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.57
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

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 39067413
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 6283845
2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 4219123
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3585140
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-[(2-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]acetamide
CID 3241840
N-(3-hydroxypropyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061019
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]acetamide
CID 20851373
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410820
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
3-[2-(3,4-diethoxyphenyl)ethyl]-1,1-diphenylurea
CID 1273904
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)acetamide
CID 22522546
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16592921

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39061119) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is CCOc1ccc(CCNC(=O)CN2CC(=O)Oc3ccccc32)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is DURSZQPVTMJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-27-19-10-9-16(13-20(19)28-4-2)11-12-23-21(25)14-24-15-22(26)29-18-8-6-5-7-17(18)24/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 398.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39061119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).