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

C37H33N5O4 — CID 69409591

IUPAC1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(-c2ccc(CN3CCOCC3)c3noc(Nc4ccccc4)c23)cc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=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)
InChIKeyKQEGYNYWLHIROG-UHFFFAOYSA-N
MW611.70 g/mol
LogP8.51
Rot. Bonds9

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 Name1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea
PubChem CID69409591
Molecular FormulaC37H33N5O4
Molecular Weight611.70 g/mol
Exact Mass611.25
IUPAC Name1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(-c2ccc(CN3CCOCC3)c3noc(Nc4ccccc4)c23)cc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=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)
InChIKeyKQEGYNYWLHIROG-UHFFFAOYSA-N
XLogP8.51
TPSA100.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).