ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate

C21H28N2O5 — CID 3237915

IUPACethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CN2C(=O)C(CC)Oc3ccc(C)cc32)C1
InChIInChI=1S/C21H28N2O5/c1-4-17-20(25)23(16-11-14(3)8-9-18(16)28-17)13-19(24)22-10-6-7-15(12-22)21(26)27-5-2/h8-9,11,15,17H,4-7,10,12-13H2,1-3H3
InChIKeyXABCHADCXUZYQW-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.30
Rot. Bonds5

About ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate

ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate (PubChem CID 3237915) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate
PubChem CID3237915
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CN2C(=O)C(CC)Oc3ccc(C)cc32)C1
InChIInChI=1S/C21H28N2O5/c1-4-17-20(25)23(16-11-14(3)8-9-18(16)28-17)13-19(24)22-10-6-7-15(12-22)21(26)27-5-2/h8-9,11,15,17H,4-7,10,12-13H2,1-3H3
InChIKeyXABCHADCXUZYQW-UHFFFAOYSA-N
XLogP2.30
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 4992824
ethyl (3R)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-3-carboxylate
CID 94014623
ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 4201140
ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
CID 93319660
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 3314566
ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate
CID 51969349
N-butan-2-yl-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15997129
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
CID 46035592
ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate
CID 81338507

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate (CID 3237915) is ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CN2C(=O)C(CC)Oc3ccc(C)cc32)C1.
What is the InChIKey of ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is XABCHADCXUZYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-4-17-20(25)23(16-11-14(3)8-9-18(16)28-17)13-19(24)22-10-6-7-15(12-22)21(26)27-5-2/h8-9,11,15,17H,4-7,10,12-13H2,1-3H3.
What are the key properties of ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate?
ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 3237915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).