3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea

C22H30N2O2 — CID 108882781

IUPAC3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
SMILESCCN(C(=O)NCCCOc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C22H30N2O2/c1-5-24(19-10-7-6-8-11-19)21(25)23-16-9-17-26-20-14-12-18(13-15-20)22(2,3)4/h6-8,10-15H,5,9,16-17H2,1-4H3,(H,23,25)
InChIKeyRPNPZFWNUOODNA-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.99
Rot. Bonds7

About 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea

3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea (PubChem CID 108882781) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
PubChem CID108882781
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
SMILESCCN(C(=O)NCCCOc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C22H30N2O2/c1-5-24(19-10-7-6-8-11-19)21(25)23-16-9-17-26-20-14-12-18(13-15-20)22(2,3)4/h6-8,10-15H,5,9,16-17H2,1-4H3,(H,23,25)
InChIKeyRPNPZFWNUOODNA-UHFFFAOYSA-N
XLogP4.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
CID 108882037
3-[2-(3,4-dimethylphenoxy)ethyl]-1-ethyl-1-phenylurea
CID 112974161
3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 108882833
1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea
CID 108882809
1-ethyl-1-phenyl-3-(3-phenylpropyl)urea
CID 108990490
1-[3-(4-tert-butylphenoxy)propyl]-3-ethylurea
CID 108882801
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
3-(4-tert-butylphenyl)-1-ethyl-1-phenylurea
CID 108884791
3-[2-(2-bromophenoxy)ethyl]-1-ethyl-1-phenylurea
CID 112971088
1-ethyl-1-phenyl-3-(3-triethoxysilylpropyl)urea
CID 91387423
1-ethyl-1-phenyl-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974629
3-(2-chloroethyl)-1-ethyl-1-phenylurea
CID 71675641

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea?
The IUPAC name of 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea (CID 108882781) is 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea.
What is the SMILES notation for 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea?
The canonical SMILES for 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea is CCN(C(=O)NCCCOc1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea?
The InChIKey is RPNPZFWNUOODNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-5-24(19-10-7-6-8-11-19)21(25)23-16-9-17-26-20-14-12-18(13-15-20)22(2,3)4/h6-8,10-15H,5,9,16-17H2,1-4H3,(H,23,25).
What are the key properties of 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea?
3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea has a molecular weight of 354.49 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea is sourced from PubChem (CID 108882781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).