1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea

C19H27N3O3 — CID 22946448

IUPAC1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea
SMILESCOOCc1c(NC(=O)Nc2ccc(C)cc2)cc(C(C)(C)C)n1C
InChIInChI=1S/C19H27N3O3/c1-13-7-9-14(10-8-13)20-18(23)21-15-11-17(19(2,3)4)22(5)16(15)12-25-24-6/h7-11H,12H2,1-6H3,(H2,20,21,23)
InChIKeyGTBKUEAJJUYEDV-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.35
Rot. Bonds5

About 1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea

1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea (PubChem CID 22946448) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea
PubChem CID22946448
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea
SMILESCOOCc1c(NC(=O)Nc2ccc(C)cc2)cc(C(C)(C)C)n1C
InChIInChI=1S/C19H27N3O3/c1-13-7-9-14(10-8-13)20-18(23)21-15-11-17(19(2,3)4)22(5)16(15)12-25-24-6/h7-11H,12H2,1-6H3,(H2,20,21,23)
InChIKeyGTBKUEAJJUYEDV-UHFFFAOYSA-N
XLogP4.35
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate
CID 10268386
1-(2-tert-butylphenyl)-3-(4-methylphenyl)urea
CID 841120
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
1-(4-bromo-2,5-dimethoxyphenyl)-3-(4-methylphenyl)urea
CID 19170100
1-(4-tert-butylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108884862
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate
CID 1323538
5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 21258343
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
1-(2-chloro-4-hydroxyphenyl)-3-(4-methylphenyl)urea
CID 64787940
1-(4-bromophenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 17284854
propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate
CID 10156282

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea (CID 22946448) is 1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea is COOCc1c(NC(=O)Nc2ccc(C)cc2)cc(C(C)(C)C)n1C.
What is the InChIKey of 1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea?
The InChIKey is GTBKUEAJJUYEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-7-9-14(10-8-13)20-18(23)21-15-11-17(19(2,3)4)22(5)16(15)12-25-24-6/h7-11H,12H2,1-6H3,(H2,20,21,23).
What are the key properties of 1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea?
1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea has a molecular weight of 345.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-1-methyl-2-(methylperoxymethyl)pyrrol-3-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 22946448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).