1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea

C23H19N3O4 — CID 58616073

IUPAC1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
SMILESCCOc1ccc(NC(=O)Nc2ccccc2-c2nc3ccccc3c(=O)o2)cc1
InChIInChI=1S/C23H19N3O4/c1-2-29-16-13-11-15(12-14-16)24-23(28)26-19-9-5-3-7-17(19)21-25-20-10-6-4-8-18(20)22(27)30-21/h3-14H,2H2,1H3,(H2,24,26,28)
InChIKeyALRAIJRRHNDNPG-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.90
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea

1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea (PubChem CID 58616073) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
PubChem CID58616073
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
SMILESCCOc1ccc(NC(=O)Nc2ccccc2-c2nc3ccccc3c(=O)o2)cc1
InChIInChI=1S/C23H19N3O4/c1-2-29-16-13-11-15(12-14-16)24-23(28)26-19-9-5-3-7-17(19)21-25-20-10-6-4-8-18(20)22(27)30-21/h3-14H,2H2,1H3,(H2,24,26,28)
InChIKeyALRAIJRRHNDNPG-UHFFFAOYSA-N
XLogP4.90
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
CID 58616063
2,2,2-trifluoro-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 825300
2-methoxy-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 143844116
[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate
CID 143844163
N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]pyrazine-2-carboxamide
CID 143844190
1-(4-ethoxyphenyl)-3-(4-oxochromen-2-yl)urea
CID 3042361
(2S)-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-2-phenylbutanamide
CID 7374034
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23943565
1-(4-butoxyphenyl)-3-naphthalen-1-ylurea
CID 4146159
1-[2-[(2R)-butan-2-yl]phenyl]-3-(4-ethoxyphenyl)urea
CID 970476
ethyl 2-[(4-ethoxyphenyl)carbamoylamino]benzoate
CID 108874271
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea (CID 58616073) is 1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea is CCOc1ccc(NC(=O)Nc2ccccc2-c2nc3ccccc3c(=O)o2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea?
The InChIKey is ALRAIJRRHNDNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-2-29-16-13-11-15(12-14-16)24-23(28)26-19-9-5-3-7-17(19)21-25-20-10-6-4-8-18(20)22(27)30-21/h3-14H,2H2,1H3,(H2,24,26,28).
What are the key properties of 1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea?
1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea has a molecular weight of 401.42 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea is sourced from PubChem (CID 58616073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).