1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea

C23H26ClN3O — CID 20951319

IUPAC1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1cc(C)c(Cn2cccc2CNC(=O)Nc2ccc(C)cc2Cl)c(C)c1
InChIInChI=1S/C23H26ClN3O/c1-15-7-8-22(21(24)12-15)26-23(28)25-13-19-6-5-9-27(19)14-20-17(3)10-16(2)11-18(20)4/h5-12H,13-14H2,1-4H3,(H2,25,26,28)
InChIKeyXKGYAVMPHIVQCE-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.75
Rot. Bonds5

About 1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea

1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 20951319) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID20951319
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1cc(C)c(Cn2cccc2CNC(=O)Nc2ccc(C)cc2Cl)c(C)c1
InChIInChI=1S/C23H26ClN3O/c1-15-7-8-22(21(24)12-15)26-23(28)25-13-19-6-5-9-27(19)14-20-17(3)10-16(2)11-18(20)4/h5-12H,13-14H2,1-4H3,(H2,25,26,28)
InChIKeyXKGYAVMPHIVQCE-UHFFFAOYSA-N
XLogP5.75
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea with MolForge

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Related Compounds

1-(2-chlorophenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951311
1-(2-fluorophenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951349
1-(2,5-dimethylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951469
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)urea
CID 20951256
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea
CID 20950996
1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951130
methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
CID 20951247
1-(2-chloro-4-methylphenyl)-3-ethylurea
CID 21161481
1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964053
1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951485
1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928632
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-phenylethyl)urea
CID 20951294

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 20951319) is 1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea is Cc1cc(C)c(Cn2cccc2CNC(=O)Nc2ccc(C)cc2Cl)c(C)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is XKGYAVMPHIVQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-15-7-8-22(21(24)12-15)26-23(28)25-13-19-6-5-9-27(19)14-20-17(3)10-16(2)11-18(20)4/h5-12H,13-14H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea?
1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 395.93 g/mol, XLogP of 5.75, 5 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-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 20951319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).