1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea

C18H21N3O2 — CID 24818638

IUPAC1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea
SMILESCc1ccc(C)c(NC(=O)NNC(=O)CCc2ccccc2)c1
InChIInChI=1S/C18H21N3O2/c1-13-8-9-14(2)16(12-13)19-18(23)21-20-17(22)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeySJWWYMCNNFMDAI-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.09
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea

1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea (PubChem CID 24818638) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea
PubChem CID24818638
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea
SMILESCc1ccc(C)c(NC(=O)NNC(=O)CCc2ccccc2)c1
InChIInChI=1S/C18H21N3O2/c1-13-8-9-14(2)16(12-13)19-18(23)21-20-17(22)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeySJWWYMCNNFMDAI-UHFFFAOYSA-N
XLogP3.09
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea (CID 24818638) is 1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea is Cc1ccc(C)c(NC(=O)NNC(=O)CCc2ccccc2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea?
The InChIKey is SJWWYMCNNFMDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-8-9-14(2)16(12-13)19-18(23)21-20-17(22)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea?
1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea has a molecular weight of 311.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(3-phenylpropanoylamino)urea is sourced from PubChem (CID 24818638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).