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

C21H18N4O2 — CID 11152545

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIInChI=1S/C21H18N4O2/c1-13-5-9-15(10-6-13)23-21(26)24-16-11-7-14(8-12-16)17-3-2-4-18-19(17)20(22)25-27-18/h2-12H,1H3,(H2,22,25)(H2,23,24,26)
InChIKeyDLYHIJZSZUMFEL-UHFFFAOYSA-N
MW358.40 g/mol
LogP5.03
Rot. Bonds3

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

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 11152545) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea
PubChem CID11152545
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIInChI=1S/C21H18N4O2/c1-13-5-9-15(10-6-13)23-21(26)24-16-11-7-14(8-12-16)17-3-2-4-18-19(17)20(22)25-27-18/h2-12H,1H3,(H2,22,25)(H2,23,24,26)
InChIKeyDLYHIJZSZUMFEL-UHFFFAOYSA-N
XLogP5.03
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea (CID 11152545) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1.
What is the InChIKey of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is DLYHIJZSZUMFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-13-5-9-15(10-6-13)23-21(26)24-16-11-7-14(8-12-16)17-3-2-4-18-19(17)20(22)25-27-18/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-(4-methylphenyl)urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 358.40 g/mol, XLogP of 5.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 11152545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).