3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea

C30H31Br2N3O3 — CID 167846027

IUPAC3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea
SMILESCc1cc(Br)cc(C)c1N1CCCC(NC(=O)N(Cc2ccc(Oc3ccc(Br)cc3)cc2)C2CC2)C1=O
InChIInChI=1S/C30H31Br2N3O3/c1-19-16-23(32)17-20(2)28(19)34-15-3-4-27(29(34)36)33-30(37)35(24-9-10-24)18-21-5-11-25(12-6-21)38-26-13-7-22(31)8-14-26/h5-8,11-14,16-17,24,27H,3-4,9-10,15,18H2,1-2H3,(H,33,37)
InChIKeyKZCYXDMYRMHMSZ-UHFFFAOYSA-N
MW641.40 g/mol
LogP7.49
Rot. Bonds7

About 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea

3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea (PubChem CID 167846027) has the molecular formula C30H31Br2N3O3 and a molecular weight of 641.40 g/mol. Its IUPAC name is 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea.

Molecular Properties

Compound Name3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea
PubChem CID167846027
Molecular FormulaC30H31Br2N3O3
Molecular Weight641.40 g/mol
Exact Mass639.07
IUPAC Name3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea
SMILESCc1cc(Br)cc(C)c1N1CCCC(NC(=O)N(Cc2ccc(Oc3ccc(Br)cc3)cc2)C2CC2)C1=O
InChIInChI=1S/C30H31Br2N3O3/c1-19-16-23(32)17-20(2)28(19)34-15-3-4-27(29(34)36)33-30(37)35(24-9-10-24)18-21-5-11-25(12-6-21)38-26-13-7-22(31)8-14-26/h5-8,11-14,16-17,24,27H,3-4,9-10,15,18H2,1-2H3,(H,33,37)
InChIKeyKZCYXDMYRMHMSZ-UHFFFAOYSA-N
XLogP7.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.40
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(2-hydroxyethyl)urea
CID 166346312
methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 166353231
1-cyclohexyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-1-(pyridin-4-ylmethyl)urea
CID 125441499
tert-butyl N-[(3R)-1-(4-bromophenyl)-2-oxopiperidin-3-yl]carbamate
CID 129226585
tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
CID 67698698
tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97171675
1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100657
1-(1-acetylpiperidin-4-yl)-3-(3-bromophenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 20908059
1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea
CID 166237828
2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 20580902
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9299632

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea?
The IUPAC name of 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea (CID 167846027) is 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea.
What is the SMILES notation for 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea?
The canonical SMILES for 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea is Cc1cc(Br)cc(C)c1N1CCCC(NC(=O)N(Cc2ccc(Oc3ccc(Br)cc3)cc2)C2CC2)C1=O.
What is the InChIKey of 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea?
The InChIKey is KZCYXDMYRMHMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Br2N3O3/c1-19-16-23(32)17-20(2)28(19)34-15-3-4-27(29(34)36)33-30(37)35(24-9-10-24)18-21-5-11-25(12-6-21)38-26-13-7-22(31)8-14-26/h5-8,11-14,16-17,24,27H,3-4,9-10,15,18H2,1-2H3,(H,33,37).
What are the key properties of 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea?
3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea has a molecular weight of 641.40 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea is sourced from PubChem (CID 167846027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).