N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide

C23H28N2O5 — CID 163338819

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CC2COc3ccccc3NC2=O)cc1OCC
InChIInChI=1S/C23H28N2O5/c1-3-28-20-10-9-16(13-21(20)29-4-2)11-12-24-22(26)14-17-15-30-19-8-6-5-7-18(19)25-23(17)27/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBFVWRQZHHJLYME-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.18
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide (PubChem CID 163338819) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
PubChem CID163338819
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CC2COc3ccccc3NC2=O)cc1OCC
InChIInChI=1S/C23H28N2O5/c1-3-28-20-10-9-16(13-21(20)29-4-2)11-12-24-22(26)14-17-15-30-19-8-6-5-7-18(19)25-23(17)27/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBFVWRQZHHJLYME-UHFFFAOYSA-N
XLogP3.18
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163339000
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163338350
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061119
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CID 38001101
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 18590895
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)urea
CID 108871526
3-[2-(3,4-diethoxyphenyl)ethyl]-1,1-diphenylurea
CID 1273904
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7758203
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-phenylphenoxy)acetamide
CID 7919539

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide (CID 163338819) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide is CCOc1ccc(CCNC(=O)CC2COc3ccccc3NC2=O)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The InChIKey is BFVWRQZHHJLYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-3-28-20-10-9-16(13-21(20)29-4-2)11-12-24-22(26)14-17-15-30-19-8-6-5-7-18(19)25-23(17)27/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide is sourced from PubChem (CID 163338819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).