1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea

C21H26N2O2 — CID 108874433

IUPAC1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCc1ccc(C(=O)CCNC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C21H26N2O2/c1-14(2)18-7-5-6-16(4)20(18)23-21(25)22-13-12-19(24)17-10-8-15(3)9-11-17/h5-11,14H,12-13H2,1-4H3,(H2,22,23,25)
InChIKeyCMZZLHLLXVAMPH-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.82
Rot. Bonds6

About 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea

1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea (PubChem CID 108874433) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
PubChem CID108874433
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCc1ccc(C(=O)CCNC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C21H26N2O2/c1-14(2)18-7-5-6-16(4)20(18)23-21(25)22-13-12-19(24)17-10-8-15(3)9-11-17/h5-11,14H,12-13H2,1-4H3,(H2,22,23,25)
InChIKeyCMZZLHLLXVAMPH-UHFFFAOYSA-N
XLogP4.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methylphenyl)-N-(2-methyl-6-propan-2-ylphenyl)-4-oxobutanamide
CID 108796274
3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 28510886
1-(2,6-diethylphenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874505
1-(2-butan-2-ylphenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874721
3-(2,6-dimethylanilino)-1-(4-methylphenyl)propan-1-one
CID 94278587
1-(2-methyl-6-propan-2-ylphenyl)-3-(3-phenylpropyl)urea
CID 108990495
1-(3-hydroxyphenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874418
2-methyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62670099
1-(2,2-dimethoxyethyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3743280
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
1-(3-fluorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874691
1-(2-methyl-6-propan-2-ylphenyl)-3-(phenoxymethyl)urea
CID 108888749

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea (CID 108874433) is 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea is Cc1ccc(C(=O)CCNC(=O)Nc2c(C)cccc2C(C)C)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The InChIKey is CMZZLHLLXVAMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14(2)18-7-5-6-16(4)20(18)23-21(25)22-13-12-19(24)17-10-8-15(3)9-11-17/h5-11,14H,12-13H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea has a molecular weight of 338.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(2-methyl-6-propan-2-ylphenyl)urea is sourced from PubChem (CID 108874433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).