1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea

C17H17N3O4 — CID 20901312

IUPAC1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2noc3ccccc23)c(OC)c1
InChIInChI=1S/C17H17N3O4/c1-22-11-7-8-13(16(9-11)23-2)19-17(21)18-10-14-12-5-3-4-6-15(12)24-20-14/h3-9H,10H2,1-2H3,(H2,18,19,21)
InChIKeyBLFFWMLUAYTOSJ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.17
Rot. Bonds5

About 1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea

1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea (PubChem CID 20901312) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea
PubChem CID20901312
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2noc3ccccc23)c(OC)c1
InChIInChI=1S/C17H17N3O4/c1-22-11-7-8-13(16(9-11)23-2)19-17(21)18-10-14-12-5-3-4-6-15(12)24-20-14/h3-9H,10H2,1-2H3,(H2,18,19,21)
InChIKeyBLFFWMLUAYTOSJ-UHFFFAOYSA-N
XLogP3.17
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2-benzoxazol-3-ylmethyl)-3-(2,5-dimethoxyphenyl)urea
CID 20901323
1-(2,4-dimethoxyphenyl)-3-[(5-methyl-1,2-benzoxazol-3-yl)methyl]urea
CID 6625903
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)urea
CID 17283665
1-(1,2-benzoxazol-3-ylmethyl)-3-(6-methyl-2-pyridinyl)urea
CID 46274745
2-(1,2-benzoxazol-3-yl)-N-(2-methoxyphenyl)acetamide
CID 1235350
1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea
CID 126458830
2-(1,2-benzoxazol-3-yl)-N-(2-butoxy-5-methoxyphenyl)acetamide
CID 46441550
1-(2,4-dimethoxyphenyl)-3-[(1-phenylcyclobutyl)methyl]urea
CID 113214996
N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide
CID 50958245
1-(2,4-dimethoxyphenyl)-3-(3-phenoxypropyl)urea
CID 108883150
1-(2-ethylphenyl)-3-[(5-methyl-1,2-benzoxazol-3-yl)methyl]urea
CID 20901555
1-(2,4-dimethoxyphenyl)-3-(3-oxobutyl)urea
CID 108895113

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea (CID 20901312) is 1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NCc2noc3ccccc23)c(OC)c1.
What is the InChIKey of 1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea?
The InChIKey is BLFFWMLUAYTOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-22-11-7-8-13(16(9-11)23-2)19-17(21)18-10-14-12-5-3-4-6-15(12)24-20-14/h3-9H,10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea?
1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 327.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 20901312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).