1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea

C22H20BrN3O — CID 46389889

IUPAC1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1ccc2c(c1)CN(Cc1ccccc1)C2
InChIInChI=1S/C22H20BrN3O/c23-19-7-4-8-20(12-19)24-22(27)25-21-10-9-17-14-26(15-18(17)11-21)13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H2,24,25,27)
InChIKeyTXIBEHMMTFJJQB-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.61
Rot. Bonds4

About 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea

1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea (PubChem CID 46389889) has the molecular formula C22H20BrN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea.

Molecular Properties

Compound Name1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea
PubChem CID46389889
Molecular FormulaC22H20BrN3O
Molecular Weight422.33 g/mol
Exact Mass421.08
IUPAC Name1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1ccc2c(c1)CN(Cc1ccccc1)C2
InChIInChI=1S/C22H20BrN3O/c23-19-7-4-8-20(12-19)24-22(27)25-21-10-9-17-14-26(15-18(17)11-21)13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H2,24,25,27)
InChIKeyTXIBEHMMTFJJQB-UHFFFAOYSA-N
XLogP5.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-benzyl-1,3-dihydroisoindol-5-yl)acetamide
CID 15167888
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-chloro-4-methylphenyl)urea
CID 46389874
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(2,5-dimethylphenyl)urea
CID 46389876
N-(2-benzyl-1,3-dihydroisoindol-5-yl)formamide
CID 168652594
N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 46981546
1-(3-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866595
1-(3-bromophenyl)-3-(2-chlorophenyl)urea
CID 43398005
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
1-benzyl-N-(3-bromophenyl)-2-oxopyridine-3-carboxamide
CID 7422670
1-(3-benzoylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 44533311
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-bromophenyl)benzamide
CID 43919510
5-(benzylamino)-N-(3-bromophenyl)pyridine-2-carboxamide
CID 109188098

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea?
The IUPAC name of 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea (CID 46389889) is 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea.
What is the SMILES notation for 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea?
The canonical SMILES for 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea is O=C(Nc1cccc(Br)c1)Nc1ccc2c(c1)CN(Cc1ccccc1)C2.
What is the InChIKey of 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea?
The InChIKey is TXIBEHMMTFJJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O/c23-19-7-4-8-20(12-19)24-22(27)25-21-10-9-17-14-26(15-18(17)11-21)13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H2,24,25,27).
What are the key properties of 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea?
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea has a molecular weight of 422.33 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea is sourced from PubChem (CID 46389889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).