1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea

C21H28N2O — CID 118398406

IUPAC1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea
SMILESCC(C)c1ccc(CCNC(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C21H28N2O/c1-17(2)20-12-10-19(11-13-20)14-16-23-21(24)22-15-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H2,22,23,24)
InChIKeyKZJQZKNWRQSPMO-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.28
Rot. Bonds8

About 1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea

1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea (PubChem CID 118398406) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea
PubChem CID118398406
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea
SMILESCC(C)c1ccc(CCNC(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C21H28N2O/c1-17(2)20-12-10-19(11-13-20)14-16-23-21(24)22-15-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H2,22,23,24)
InChIKeyKZJQZKNWRQSPMO-UHFFFAOYSA-N
XLogP4.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea?
The IUPAC name of 1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea (CID 118398406) is 1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea?
The canonical SMILES for 1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea is CC(C)c1ccc(CCNC(=O)NCCCc2ccccc2)cc1.
What is the InChIKey of 1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea?
The InChIKey is KZJQZKNWRQSPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-17(2)20-12-10-19(11-13-20)14-16-23-21(24)22-15-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea?
1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea has a molecular weight of 324.47 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-[2-(4-propan-2-ylphenyl)ethyl]urea is sourced from PubChem (CID 118398406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).