1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea

C21H28N2O2 — CID 112974458

IUPAC1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
SMILESCc1cc(C)c(OCCNC(=O)NCCCc2ccccc2)cc1C
InChIInChI=1S/C21H28N2O2/c1-16-14-18(3)20(15-17(16)2)25-13-12-23-21(24)22-11-7-10-19-8-5-4-6-9-19/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H2,22,23,24)
InChIKeyXPSCMDNBUDWTIG-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.92
Rot. Bonds8

About 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea

1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea (PubChem CID 112974458) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
PubChem CID112974458
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
SMILESCc1cc(C)c(OCCNC(=O)NCCCc2ccccc2)cc1C
InChIInChI=1S/C21H28N2O2/c1-16-14-18(3)20(15-17(16)2)25-13-12-23-21(24)22-11-7-10-19-8-5-4-6-9-19/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H2,22,23,24)
InChIKeyXPSCMDNBUDWTIG-UHFFFAOYSA-N
XLogP3.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
2-phenoxy-N-[2-(2,4,5-trimethylphenoxy)ethyl]acetamide
CID 113101233
1-[(2-methoxyphenyl)methyl]-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974424
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108882258
1-[2-(dimethylamino)ethyl]-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974406
1-(2-chlorophenyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974484
1-[(4-methoxyphenyl)methyl]-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974425
N-[2-(2-methylphenoxy)ethyl]-4-phenylbutanamide
CID 60538344
1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217263
2-phenyl-N-[2-(2,4,5-trimethylphenoxy)ethyl]ethanesulfonamide
CID 113101297
1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea (CID 112974458) is 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea is Cc1cc(C)c(OCCNC(=O)NCCCc2ccccc2)cc1C.
What is the InChIKey of 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea?
The InChIKey is XPSCMDNBUDWTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16-14-18(3)20(15-17(16)2)25-13-12-23-21(24)22-11-7-10-19-8-5-4-6-9-19/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea?
1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea has a molecular weight of 340.47 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).