3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea

C30H33BrClN3O4 — CID 166346312

IUPAC3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea
SMILESCc1cc(Br)cc(C)c1N1CCCC(NC(=O)N(CCO)Cc2cccc(OCc3ccccc3Cl)c2)C1=O
InChIInChI=1S/C30H33BrClN3O4/c1-20-15-24(31)16-21(2)28(20)35-12-6-11-27(29(35)37)33-30(38)34(13-14-36)18-22-7-5-9-25(17-22)39-19-23-8-3-4-10-26(23)32/h3-5,7-10,15-17,27,36H,6,11-14,18-19H2,1-2H3,(H,33,38)
InChIKeyAVJSYDJOOYIINF-UHFFFAOYSA-N
MW614.97 g/mol
LogP6.00
Rot. Bonds9

About 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea

3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea (PubChem CID 166346312) has the molecular formula C30H33BrClN3O4 and a molecular weight of 614.97 g/mol. Its IUPAC name is 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea
PubChem CID166346312
Molecular FormulaC30H33BrClN3O4
Molecular Weight614.97 g/mol
Exact Mass613.13
IUPAC Name3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea
SMILESCc1cc(Br)cc(C)c1N1CCCC(NC(=O)N(CCO)Cc2cccc(OCc3ccccc3Cl)c2)C1=O
InChIInChI=1S/C30H33BrClN3O4/c1-20-15-24(31)16-21(2)28(20)35-12-6-11-27(29(35)37)33-30(38)34(13-14-36)18-22-7-5-9-25(17-22)39-19-23-8-3-4-10-26(23)32/h3-5,7-10,15-17,27,36H,6,11-14,18-19H2,1-2H3,(H,33,38)
InChIKeyAVJSYDJOOYIINF-UHFFFAOYSA-N
XLogP6.00
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.97
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea (CID 166346312) is 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea is Cc1cc(Br)cc(C)c1N1CCCC(NC(=O)N(CCO)Cc2cccc(OCc3ccccc3Cl)c2)C1=O.
What is the InChIKey of 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea?
The InChIKey is AVJSYDJOOYIINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrClN3O4/c1-20-15-24(31)16-21(2)28(20)35-12-6-11-27(29(35)37)33-30(38)34(13-14-36)18-22-7-5-9-25(17-22)39-19-23-8-3-4-10-26(23)32/h3-5,7-10,15-17,27,36H,6,11-14,18-19H2,1-2H3,(H,33,38).
What are the key properties of 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea?
3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea has a molecular weight of 614.97 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 166346312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).