1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea

C24H21F2N5O — CID 155920421

IUPAC1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)Nc2cccc(CNc3cnc4cc(F)c(F)cc4n3)c2)cc1
InChIInChI=1S/C24H21F2N5O/c1-2-15-6-8-17(9-7-15)29-24(32)30-18-5-3-4-16(10-18)13-28-23-14-27-21-11-19(25)20(26)12-22(21)31-23/h3-12,14H,2,13H2,1H3,(H,28,31)(H2,29,30,32)
InChIKeyNJOXUVHZQAJVLA-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.73
Rot. Bonds6

About 1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea

1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea (PubChem CID 155920421) has the molecular formula C24H21F2N5O and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea
PubChem CID155920421
Molecular FormulaC24H21F2N5O
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)Nc2cccc(CNc3cnc4cc(F)c(F)cc4n3)c2)cc1
InChIInChI=1S/C24H21F2N5O/c1-2-15-6-8-17(9-7-15)29-24(32)30-18-5-3-4-16(10-18)13-28-23-14-27-21-11-19(25)20(26)12-22(21)31-23/h3-12,14H,2,13H2,1H3,(H,28,31)(H2,29,30,32)
InChIKeyNJOXUVHZQAJVLA-UHFFFAOYSA-N
XLogP5.73
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea (CID 155920421) is 1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)Nc2cccc(CNc3cnc4cc(F)c(F)cc4n3)c2)cc1.
What is the InChIKey of 1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea?
The InChIKey is NJOXUVHZQAJVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O/c1-2-15-6-8-17(9-7-15)29-24(32)30-18-5-3-4-16(10-18)13-28-23-14-27-21-11-19(25)20(26)12-22(21)31-23/h3-12,14H,2,13H2,1H3,(H,28,31)(H2,29,30,32).
What are the key properties of 1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea?
1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea has a molecular weight of 433.46 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]phenyl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 155920421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).