3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea

C23H24BrN3O2 — CID 42663183

IUPAC3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O2/c1-3-13-27(23(28)25-20-11-9-19(24)10-12-20)17-21-7-5-14-26(21)16-18-6-4-8-22(15-18)29-2/h3-12,14-15H,1,13,16-17H2,2H3,(H,25,28)
InChIKeyXBRKKERJTFOPMF-UHFFFAOYSA-N
MW454.37 g/mol
LogP5.53
Rot. Bonds8

About 3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea

3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (PubChem CID 42663183) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
PubChem CID42663183
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Name3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O2/c1-3-13-27(23(28)25-20-11-9-19(24)10-12-20)17-21-7-5-14-26(21)16-18-6-4-8-22(15-18)29-2/h3-12,14-15H,1,13,16-17H2,2H3,(H,25,28)
InChIKeyXBRKKERJTFOPMF-UHFFFAOYSA-N
XLogP5.53
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3566076
3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4202857
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
CID 4317617
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-prop-2-enylurea
CID 42764497
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810263
2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 4556688
3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243859
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide
CID 3641435
4-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3960891
3-(4-bromophenyl)-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 71655123
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
CID 3348537
3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4017208

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The IUPAC name of 3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (CID 42663183) is 3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is C=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The InChIKey is XBRKKERJTFOPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-3-13-27(23(28)25-20-11-9-19(24)10-12-20)17-21-7-5-14-26(21)16-18-6-4-8-22(15-18)29-2/h3-12,14-15H,1,13,16-17H2,2H3,(H,25,28).
What are the key properties of 3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea has a molecular weight of 454.37 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 42663183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).