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

C23H24BrN3O — CID 4243859

IUPAC3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C23H24BrN3O/c1-3-13-27(23(28)25-22-12-5-4-11-21(22)24)17-20-10-7-14-26(20)16-19-9-6-8-18(2)15-19/h3-12,14-15H,1,13,16-17H2,2H3,(H,25,28)
InChIKeyANKGLQHASYJFSW-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.83
Rot. Bonds7

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

3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (PubChem CID 4243859) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
PubChem CID4243859
Molecular FormulaC23H24BrN3O
Molecular Weight438.37 g/mol
Exact Mass437.11
IUPAC Name3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C23H24BrN3O/c1-3-13-27(23(28)25-22-12-5-4-11-21(22)24)17-20-10-7-14-26(20)16-19-9-6-8-18(2)15-19/h3-12,14-15H,1,13,16-17H2,2H3,(H,25,28)
InChIKeyANKGLQHASYJFSW-UHFFFAOYSA-N
XLogP5.83
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243169
3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663078
ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate
CID 5041533
2-chloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 3532882
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
CID 5236102
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810182
3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 42663183
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 5005716
4-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3960891
3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 3385320
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea
CID 3910490
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42663050

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The IUPAC name of 3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (CID 4243859) is 3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is C=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The InChIKey is ANKGLQHASYJFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O/c1-3-13-27(23(28)25-22-12-5-4-11-21(22)24)17-20-10-7-14-26(20)16-19-9-6-8-18(2)15-19/h3-12,14-15H,1,13,16-17H2,2H3,(H,25,28).
What are the key properties of 3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea has a molecular weight of 438.37 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 4243859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).