1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea

C23H27N3O — CID 20928533

IUPAC1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)NCc2cc(C)n(-c3cccc(C)c3)c2C)c1
InChIInChI=1S/C23H27N3O/c1-15-7-6-8-22(12-15)26-18(4)13-20(19(26)5)14-24-23(27)25-21-10-16(2)9-17(3)11-21/h6-13H,14H2,1-5H3,(H2,24,25,27)
InChIKeyAWVLSXILHHSHCW-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.34
Rot. Bonds4

About 1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea

1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea (PubChem CID 20928533) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea
PubChem CID20928533
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)NCc2cc(C)n(-c3cccc(C)c3)c2C)c1
InChIInChI=1S/C23H27N3O/c1-15-7-6-8-22(12-15)26-18(4)13-20(19(26)5)14-24-23(27)25-21-10-16(2)9-17(3)11-21/h6-13H,14H2,1-5H3,(H2,24,25,27)
InChIKeyAWVLSXILHHSHCW-UHFFFAOYSA-N
XLogP5.34
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.34
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
ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928544
1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928587
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-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928632
1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928382
1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20928356
ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928441
1-(2,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928452
1-(3-methoxyphenyl)-3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928656
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-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea (CID 20928533) is 1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)NCc2cc(C)n(-c3cccc(C)c3)c2C)c1.
What is the InChIKey of 1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is AWVLSXILHHSHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-15-7-6-8-22(12-15)26-18(4)13-20(19(26)5)14-24-23(27)25-21-10-16(2)9-17(3)11-21/h6-13H,14H2,1-5H3,(H2,24,25,27).
What are the key properties of 1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea?
1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 361.49 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 20928533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).