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

C23H28N2O5 — CID 23410820

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1OCC
InChIInChI=1S/C23H28N2O5/c1-4-28-20-9-7-17(13-21(20)29-5-2)10-11-24-22(26)14-25-18-12-16(3)6-8-19(18)30-15-23(25)27/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,26)
InChIKeyVJEVFUVRUCBZNK-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.88
Rot. Bonds9

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 23410820) 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-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID23410820
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1OCC
InChIInChI=1S/C23H28N2O5/c1-4-28-20-9-7-17(13-21(20)29-5-2)10-11-24-22(26)14-25-18-12-16(3)6-8-19(18)30-15-23(25)27/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,26)
InChIKeyVJEVFUVRUCBZNK-UHFFFAOYSA-N
XLogP2.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695901
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46155105
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3585140
N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3600725
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7916472
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 5199582
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061119
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 39067413
2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 42847117
2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46155519
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]acetamide
CID 20851373

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 23410820) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is VJEVFUVRUCBZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-28-20-9-7-17(13-21(20)29-5-2)10-11-24-22(26)14-25-18-12-16(3)6-8-19(18)30-15-23(25)27/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,26).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 23410820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).