1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea

C37H33N5O4 — CID 69409591

About 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea

1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea (PubChem CID 69409591) has the molecular formula C37H33N5O4 and a molecular weight of 611.70 g/mol. Its IUPAC name is 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea
• PubChem CID: 69409591
• Molecular Formula: C37H33N5O4
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.25
• IUPAC Name: 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea
• SMILES: O=C(Nc1ccc(-c2ccc(CN3CCOCC3)c3noc(Nc4ccccc4)c23)cc1)Nc1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C37H33N5O4/c43-37(40-30-10-7-13-32(24-30)45-31-11-5-2-6-12-31)39-29-17-14-26(15-18-29)33-19-16-27(25-42-20-22-44-23-21-42)35-34(33)36(46-41-35)38-28-8-3-1-4-9-28/h1-19,24,38H,20-23,25H2,(H2,39,40,43)
• InChIKey: KQEGYNYWLHIROG-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 100.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea?

The IUPAC name of 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea (CID 69409591) is 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea.

What is the SMILES notation for 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea?

The canonical SMILES for 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea is O=C(Nc1ccc(-c2ccc(CN3CCOCC3)c3noc(Nc4ccccc4)c23)cc1)Nc1cccc(Oc2ccccc2)c1.

What is the InChIKey of 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea?

The InChIKey is KQEGYNYWLHIROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O4/c43-37(40-30-10-7-13-32(24-30)45-31-11-5-2-6-12-31)39-29-17-14-26(15-18-29)33-19-16-27(25-42-20-22-44-23-21-42)35-34(33)36(46-41-35)38-28-8-3-1-4-9-28/h1-19,24,38H,20-23,25H2,(H2,39,40,43).

What are the key properties of 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea?

1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea has a molecular weight of 611.70 g/mol, XLogP of 8.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea is sourced from PubChem (CID 69409591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).