1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea

C21H18N4O3 — CID 11257328

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIInChI=1S/C21H18N4O3/c1-27-16-5-2-4-15(12-16)24-21(26)23-14-10-8-13(9-11-14)17-6-3-7-18-19(17)20(22)25-28-18/h2-12H,1H3,(H2,22,25)(H2,23,24,26)
InChIKeyGUKDQMJDSRANAC-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.73
Rot. Bonds4

About 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 11257328) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea
PubChem CID11257328
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIInChI=1S/C21H18N4O3/c1-27-16-5-2-4-15(12-16)24-21(26)23-14-10-8-13(9-11-14)17-6-3-7-18-19(17)20(22)25-28-18/h2-12H,1H3,(H2,22,25)(H2,23,24,26)
InChIKeyGUKDQMJDSRANAC-UHFFFAOYSA-N
XLogP4.73
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 9928737
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(4-methylphenyl)urea
CID 11152545
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[4-(trifluoromethoxy)phenyl]urea
CID 11189551
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 11235290
n-[4-(3-Amino-1,2-benzisoxazol-4-yl)phenyl]urea
CID 11265647
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-fluorophenyl)urea
CID 11268446
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-difluorophenyl)urea
CID 11280431
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11304968
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(4-fluorophenyl)urea
CID 11325920
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 11327388
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(2-fluorophenyl)urea
CID 11337407
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-bromophenyl)urea
CID 11373591

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea (CID 11257328) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is GUKDQMJDSRANAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-27-16-5-2-4-15(12-16)24-21(26)23-14-10-8-13(9-11-14)17-6-3-7-18-19(17)20(22)25-28-18/h2-12H,1H3,(H2,22,25)(H2,23,24,26).
What are the key properties of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 374.40 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 11257328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).