N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide

C24H30N2O5 — CID 163339000

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CC2COc3cc(C)ccc3NC2=O)cc1OCC
InChIInChI=1S/C24H30N2O5/c1-4-29-20-9-7-17(13-22(20)30-5-2)10-11-25-23(27)14-18-15-31-21-12-16(3)6-8-19(21)26-24(18)28/h6-9,12-13,18H,4-5,10-11,14-15H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyBGBMXFQTXVFGMT-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.49
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide (PubChem CID 163339000) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
PubChem CID163339000
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CC2COc3cc(C)ccc3NC2=O)cc1OCC
InChIInChI=1S/C24H30N2O5/c1-4-29-20-9-7-17(13-22(20)30-5-2)10-11-25-23(27)14-18-15-31-21-12-16(3)6-8-19(21)26-24(18)28/h6-9,12-13,18H,4-5,10-11,14-15H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyBGBMXFQTXVFGMT-UHFFFAOYSA-N
XLogP3.49
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163338819
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-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 24536757
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 108518152
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7916472
N-[2-(3,4-diethoxyphenyl)ethyl]-2-hydroxy-4-methylbenzamide
CID 33239228
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]acetamide
CID 3241444
N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163338735

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide (CID 163339000) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-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-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide is CCOc1ccc(CCNC(=O)CC2COc3cc(C)ccc3NC2=O)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The InChIKey is BGBMXFQTXVFGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-4-29-20-9-7-17(13-22(20)30-5-2)10-11-25-23(27)14-18-15-31-21-12-16(3)6-8-19(21)26-24(18)28/h6-9,12-13,18H,4-5,10-11,14-15H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide has a molecular weight of 426.51 g/mol, XLogP of 3.49, 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-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide is sourced from PubChem (CID 163339000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).