1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea

C21H22ClN3O — CID 20928587

IUPAC1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2cc(C)n(-c3cccc(Cl)c3)c2C)cc1
InChIInChI=1S/C21H22ClN3O/c1-14-7-9-19(10-8-14)24-21(26)23-13-17-11-15(2)25(16(17)3)20-6-4-5-18(22)12-20/h4-12H,13H2,1-3H3,(H2,23,24,26)
InChIKeyXPOJQQHYDQAYFD-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.38
Rot. Bonds4

About 1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea

1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea (PubChem CID 20928587) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
PubChem CID20928587
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2cc(C)n(-c3cccc(Cl)c3)c2C)cc1
InChIInChI=1S/C21H22ClN3O/c1-14-7-9-19(10-8-14)24-21(26)23-13-17-11-15(2)25(16(17)3)20-6-4-5-18(22)12-20/h4-12H,13H2,1-3H3,(H2,23,24,26)
InChIKeyXPOJQQHYDQAYFD-UHFFFAOYSA-N
XLogP5.38
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928382
1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 20928533
1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 20928555
1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928632
1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20928356
ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928544
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82133166
1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928482
1-(3,5-dimethylphenyl)-3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928430
1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea
CID 20928550
1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
CID 110416084
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928640

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea (CID 20928587) is 1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCc2cc(C)n(-c3cccc(Cl)c3)c2C)cc1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea?
The InChIKey is XPOJQQHYDQAYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-14-7-9-19(10-8-14)24-21(26)23-13-17-11-15(2)25(16(17)3)20-6-4-5-18(22)12-20/h4-12H,13H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea?
1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 367.88 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 20928587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).