1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea

C17H28N2O2 — CID 108883940

IUPAC1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
SMILESCCN(C(=O)NCCCOc1ccccc1C)C(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-6-19(17(3,4)5)16(20)18-12-9-13-21-15-11-8-7-10-14(15)2/h7-8,10-11H,6,9,12-13H2,1-5H3,(H,18,20)
InChIKeyHVIULPUKKASKIS-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.59
Rot. Bonds6

About 1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea

1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea (PubChem CID 108883940) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
PubChem CID108883940
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
SMILESCCN(C(=O)NCCCOc1ccccc1C)C(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-6-19(17(3,4)5)16(20)18-12-9-13-21-15-11-8-7-10-14(15)2/h7-8,10-11H,6,9,12-13H2,1-5H3,(H,18,20)
InChIKeyHVIULPUKKASKIS-UHFFFAOYSA-N
XLogP3.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.59
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

1,1-bis(2-hydroxyethyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883758
1-methyl-3-[3-(2-methylphenoxy)propyl]-1-phenylurea
CID 108883830
1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
CID 108883834
3-[2-(2-methylphenoxy)ethyl]-1,1-dipropylurea
CID 112969805
1-(2,6-diethylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883771
1-tert-butyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969797
1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 47307518
2-methyl-2-[2-(2-methylphenoxy)ethylamino]butanoic acid
CID 79789369
N-(3-methoxypropyl)-4-(2-methylphenoxy)butanamide
CID 127115832
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 119742932
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 60547355
N-[3-[3-(2-methylphenoxy)propylcarbamoylamino]propyl]formamide
CID 108883904

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea?
The IUPAC name of 1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea (CID 108883940) is 1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea.
What is the SMILES notation for 1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea?
The canonical SMILES for 1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea is CCN(C(=O)NCCCOc1ccccc1C)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea?
The InChIKey is HVIULPUKKASKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-6-19(17(3,4)5)16(20)18-12-9-13-21-15-11-8-7-10-14(15)2/h7-8,10-11H,6,9,12-13H2,1-5H3,(H,18,20).
What are the key properties of 1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea?
1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea has a molecular weight of 292.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea is sourced from PubChem (CID 108883940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).