2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide

C25H24ClN3O3 — CID 31121156

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1ccc(CN(Cc2cccnc2)C(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H24ClN3O3/c1-2-18-5-7-19(8-6-18)14-28(15-20-4-3-11-27-13-20)24(30)16-29-22-12-21(26)9-10-23(22)32-17-25(29)31/h3-13H,2,14-17H2,1H3
InChIKeyBJSGELIPVLDVOP-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.25
Rot. Bonds7

About 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 31121156) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID31121156
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1ccc(CN(Cc2cccnc2)C(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H24ClN3O3/c1-2-18-5-7-19(8-6-18)14-28(15-20-4-3-11-27-13-20)24(30)16-29-22-12-21(26)9-10-23(22)32-17-25(29)31/h3-13H,2,14-17H2,1H3
InChIKeyBJSGELIPVLDVOP-UHFFFAOYSA-N
XLogP4.25
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 55983609
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
CID 43042432
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55899651
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 31985247
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257
(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 31601831
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 31065986
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide
CID 42846649
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32607513
N-[(4-methoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 653720

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide (CID 31121156) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide is CCc1ccc(CN(Cc2cccnc2)C(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is BJSGELIPVLDVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-2-18-5-7-19(8-6-18)14-28(15-20-4-3-11-27-13-20)24(30)16-29-22-12-21(26)9-10-23(22)32-17-25(29)31/h3-13H,2,14-17H2,1H3.
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 449.94 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 31121156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).