3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C24H28BrN3O — CID 4574835

IUPAC3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H28BrN3O/c1-3-4-15-28(24(29)26-22-13-11-21(25)12-14-22)18-23-10-7-16-27(23)17-20-9-6-5-8-19(20)2/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,26,29)
InChIKeyVSRLZSDYCYLFTO-UHFFFAOYSA-N
MW454.41 g/mol
LogP6.44
Rot. Bonds8

About 3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4574835) has the molecular formula C24H28BrN3O and a molecular weight of 454.41 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID4574835
Molecular FormulaC24H28BrN3O
Molecular Weight454.41 g/mol
Exact Mass453.14
IUPAC Name3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H28BrN3O/c1-3-4-15-28(24(29)26-22-13-11-21(25)12-14-22)18-23-10-7-16-27(23)17-20-9-6-5-8-19(20)2/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,26,29)
InChIKeyVSRLZSDYCYLFTO-UHFFFAOYSA-N
XLogP6.44
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 5023258
1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4285043
1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4552615
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588
1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4612905
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylpropanamide
CID 5128894
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3559001
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
4-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 4317196
ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 3274368
1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3963263
N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 3942551

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 4574835) is 3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is CCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is VSRLZSDYCYLFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O/c1-3-4-15-28(24(29)26-22-13-11-21(25)12-14-22)18-23-10-7-16-27(23)17-20-9-6-5-8-19(20)2/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,26,29).
What are the key properties of 3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 454.41 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4574835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).