1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea

C22H24ClN3O3 — CID 20928640

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
SMILESCOc1cc(OC)c(NC(=O)NCc2cc(C)n(-c3ccccc3)c2C)cc1Cl
InChIInChI=1S/C22H24ClN3O3/c1-14-10-16(15(2)26(14)17-8-6-5-7-9-17)13-24-22(27)25-19-11-18(23)20(28-3)12-21(19)29-4/h5-12H,13H2,1-4H3,(H2,24,25,27)
InChIKeyWQNDHOCXJHIQLP-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.09
Rot. Bonds6

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea

1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea (PubChem CID 20928640) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
PubChem CID20928640
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
SMILESCOc1cc(OC)c(NC(=O)NCc2cc(C)n(-c3ccccc3)c2C)cc1Cl
InChIInChI=1S/C22H24ClN3O3/c1-14-10-16(15(2)26(14)17-8-6-5-7-9-17)13-24-22(27)25-19-11-18(23)20(28-3)12-21(19)29-4/h5-12H,13H2,1-4H3,(H2,24,25,27)
InChIKeyWQNDHOCXJHIQLP-UHFFFAOYSA-N
XLogP5.09
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928632
1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 20928479
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-chlorophenyl)methyl]urea
CID 52594568
2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654822
1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 110642175
N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 35864833
1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928587
1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 20928555
1-(4,5-dichloro-2-methoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 99833219
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966662
1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928382
1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 3817217

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea (CID 20928640) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea is COc1cc(OC)c(NC(=O)NCc2cc(C)n(-c3ccccc3)c2C)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
The InChIKey is WQNDHOCXJHIQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-14-10-16(15(2)26(14)17-8-6-5-7-9-17)13-24-22(27)25-19-11-18(23)20(28-3)12-21(19)29-4/h5-12H,13H2,1-4H3,(H2,24,25,27).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea has a molecular weight of 413.91 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 20928640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).