1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea

C23H26ClN3O3 — CID 58199235

IUPAC1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C23H26ClN3O3/c24-17-4-6-18(7-5-17)25-22(28)26-19-8-9-21-16(14-19)15-29-23(30-21)10-12-27(13-11-23)20-2-1-3-20/h4-9,14,20H,1-3,10-13,15H2,(H2,25,26,28)
InChIKeyQXJSMTRSYYEORK-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.24
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea

1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea (PubChem CID 58199235) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea
PubChem CID58199235
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C23H26ClN3O3/c24-17-4-6-18(7-5-17)25-22(28)26-19-8-9-21-16(14-19)15-29-23(30-21)10-12-27(13-11-23)20-2-1-3-20/h4-9,14,20H,1-3,10-13,15H2,(H2,25,26,28)
InChIKeyQXJSMTRSYYEORK-UHFFFAOYSA-N
XLogP5.24
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea (CID 58199235) is 1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea?
The InChIKey is QXJSMTRSYYEORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c24-17-4-6-18(7-5-17)25-22(28)26-19-8-9-21-16(14-19)15-29-23(30-21)10-12-27(13-11-23)20-2-1-3-20/h4-9,14,20H,1-3,10-13,15H2,(H2,25,26,28).
What are the key properties of 1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea?
1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea has a molecular weight of 427.93 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea is sourced from PubChem (CID 58199235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).