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

C31H28ClN5O3 — CID 69410147

IUPAC1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1ccc(-c2ccc(CN3CCOCC3)c3noc(Nc4ccccc4)c23)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C31H28ClN5O3/c32-23-5-4-8-26(19-23)35-31(38)34-25-12-9-21(10-13-25)27-14-11-22(20-37-15-17-39-18-16-37)29-28(27)30(40-36-29)33-24-6-2-1-3-7-24/h1-14,19,33H,15-18,20H2,(H2,34,35,38)
InChIKeyBKRLTAHLBBQOJF-UHFFFAOYSA-N
MW554.05 g/mol
LogP7.37
Rot. Bonds7

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

1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea (PubChem CID 69410147) has the molecular formula C31H28ClN5O3 and a molecular weight of 554.05 g/mol. Its IUPAC name is 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea
PubChem CID69410147
Molecular FormulaC31H28ClN5O3
Molecular Weight554.05 g/mol
Exact Mass553.19
IUPAC Name1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1ccc(-c2ccc(CN3CCOCC3)c3noc(Nc4ccccc4)c23)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C31H28ClN5O3/c32-23-5-4-8-26(19-23)35-31(38)34-25-12-9-21(10-13-25)27-14-11-22(20-37-15-17-39-18-16-37)29-28(27)30(40-36-29)33-24-6-2-1-3-7-24/h1-14,19,33H,15-18,20H2,(H2,34,35,38)
InChIKeyBKRLTAHLBBQOJF-UHFFFAOYSA-N
XLogP7.37
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-chlorophenyl)urea?
The IUPAC name of 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea (CID 69410147) is 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea is O=C(Nc1ccc(-c2ccc(CN3CCOCC3)c3noc(Nc4ccccc4)c23)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is BKRLTAHLBBQOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O3/c32-23-5-4-8-26(19-23)35-31(38)34-25-12-9-21(10-13-25)27-14-11-22(20-37-15-17-39-18-16-37)29-28(27)30(40-36-29)33-24-6-2-1-3-7-24/h1-14,19,33H,15-18,20H2,(H2,34,35,38).
What are the key properties of 1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea?
1-[4-[3-anilino-7-(morpholin-4-ylmethyl)-2,1-benzoxazol-4-yl]phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 554.05 g/mol, XLogP of 7.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-chlorophenyl)urea is sourced from PubChem (CID 69410147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).