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

C21H22ClN3O — CID 20928632

IUPAC1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2cc(C)n(-c3ccccc3)c2C)c(Cl)c1
InChIInChI=1S/C21H22ClN3O/c1-14-9-10-20(19(22)11-14)24-21(26)23-13-17-12-15(2)25(16(17)3)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3,(H2,23,24,26)
InChIKeyRMRLGODHOUVGTM-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.38
Rot. Bonds4

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

1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea (PubChem CID 20928632) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
PubChem CID20928632
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2cc(C)n(-c3ccccc3)c2C)c(Cl)c1
InChIInChI=1S/C21H22ClN3O/c1-14-9-10-20(19(22)11-14)24-21(26)23-13-17-12-15(2)25(16(17)3)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3,(H2,23,24,26)
InChIKeyRMRLGODHOUVGTM-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-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 20928555
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928640
1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928587
1-(2,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928452
1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928382
1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea
CID 20928550
1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 20928479
1-(2-chloro-4-methylphenyl)-3-ethylurea
CID 21161481
1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 110642175
1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964053
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid
CID 61499817
3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428375

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea (CID 20928632) is 1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea is Cc1ccc(NC(=O)NCc2cc(C)n(-c3ccccc3)c2C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
The InChIKey is RMRLGODHOUVGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-14-9-10-20(19(22)11-14)24-21(26)23-13-17-12-15(2)25(16(17)3)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]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-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 20928632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).