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

C20H20BrN3O — CID 20951485

IUPAC1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1ccccc1Cn1cccc1CNC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H20BrN3O/c1-15-6-2-3-7-16(15)14-24-11-5-10-19(24)13-22-20(25)23-18-9-4-8-17(21)12-18/h2-12H,13-14H2,1H3,(H2,22,23,25)
InChIKeyCIIHOPYAVDONLA-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.93
Rot. Bonds5

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

1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 20951485) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID20951485
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1ccccc1Cn1cccc1CNC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H20BrN3O/c1-15-6-2-3-7-16(15)14-24-11-5-10-19(24)13-22-20(25)23-18-9-4-8-17(21)12-18/h2-12H,13-14H2,1H3,(H2,22,23,25)
InChIKeyCIIHOPYAVDONLA-UHFFFAOYSA-N
XLogP4.93
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951461
1-(4-methylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951475
1-(2,5-dimethylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951469
1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951505
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)urea
CID 20951256
ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
CID 20951432
N-(3-bromophenyl)-2-(2-methylphenyl)acetamide
CID 24705879
methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
CID 20951247
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea
CID 20951259
1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031800
N-(3-bromophenyl)-2-[2-(ethylaminomethyl)pyrrol-1-yl]acetamide
CID 66402731
1-(3-bromophenyl)-3-(2-ethyl-6-methylphenyl)urea
CID 108870117

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 20951485) is 1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is Cc1ccccc1Cn1cccc1CNC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is CIIHOPYAVDONLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-15-6-2-3-7-16(15)14-24-11-5-10-19(24)13-22-20(25)23-18-9-4-8-17(21)12-18/h2-12H,13-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 398.30 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 20951485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).