N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide

C26H32N2O5 — CID 46155229

IUPACN-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide
SMILESCCN(C)C(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C(C)C)cc3)cc21
InChIInChI=1S/C26H32N2O5/c1-5-27(4)25(30)7-6-14-28-22-15-20(10-13-24(22)33-17-26(28)31)23(29)16-32-21-11-8-19(9-12-21)18(2)3/h8-13,15,18H,5-7,14,16-17H2,1-4H3
InChIKeyLXGRNIYTOXMTCN-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.06
Rot. Bonds10

About N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide

N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide (PubChem CID 46155229) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide
PubChem CID46155229
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC NameN-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide
SMILESCCN(C)C(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C(C)C)cc3)cc21
InChIInChI=1S/C26H32N2O5/c1-5-27(4)25(30)7-6-14-28-22-15-20(10-13-24(22)33-17-26(28)31)23(29)16-32-21-11-8-19(9-12-21)18(2)3/h8-13,15,18H,5-7,14,16-17H2,1-4H3
InChIKeyLXGRNIYTOXMTCN-UHFFFAOYSA-N
XLogP4.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide?
The IUPAC name of N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide (CID 46155229) is N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide.
What is the SMILES notation for N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide?
The canonical SMILES for N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide is CCN(C)C(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C(C)C)cc3)cc21.
What is the InChIKey of N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide?
The InChIKey is LXGRNIYTOXMTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-5-27(4)25(30)7-6-14-28-22-15-20(10-13-24(22)33-17-26(28)31)23(29)16-32-21-11-8-19(9-12-21)18(2)3/h8-13,15,18H,5-7,14,16-17H2,1-4H3.
What are the key properties of N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide?
N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide has a molecular weight of 452.55 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide is sourced from PubChem (CID 46155229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).