3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea

C26H26N4O3 — CID 68865812

IUPAC3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea
SMILESCCOc1ccccc1NC(=O)N(Cc1nc2ccccc2[nH]c1=O)C(C)c1ccccc1
InChIInChI=1S/C26H26N4O3/c1-3-33-24-16-10-9-15-22(24)29-26(32)30(18(2)19-11-5-4-6-12-19)17-23-25(31)28-21-14-8-7-13-20(21)27-23/h4-16,18H,3,17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyHBPRBQPCLJKYDM-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.12
Rot. Bonds7

About 3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea

3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea (PubChem CID 68865812) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea
PubChem CID68865812
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea
SMILESCCOc1ccccc1NC(=O)N(Cc1nc2ccccc2[nH]c1=O)C(C)c1ccccc1
InChIInChI=1S/C26H26N4O3/c1-3-33-24-16-10-9-15-22(24)29-26(32)30(18(2)19-11-5-4-6-12-19)17-23-25(31)28-21-14-8-7-13-20(21)27-23/h4-16,18H,3,17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyHBPRBQPCLJKYDM-UHFFFAOYSA-N
XLogP5.12
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea?
The IUPAC name of 3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea (CID 68865812) is 3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea is CCOc1ccccc1NC(=O)N(Cc1nc2ccccc2[nH]c1=O)C(C)c1ccccc1.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea?
The InChIKey is HBPRBQPCLJKYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-3-33-24-16-10-9-15-22(24)29-26(32)30(18(2)19-11-5-4-6-12-19)17-23-25(31)28-21-14-8-7-13-20(21)27-23/h4-16,18H,3,17H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea?
3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea has a molecular weight of 442.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-(1-phenylethyl)urea is sourced from PubChem (CID 68865812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).