3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea

C18H30N2O3 — CID 108882833

IUPAC3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H30N2O3/c1-5-20(12-13-21)17(22)19-11-6-14-23-16-9-7-15(8-10-16)18(2,3)4/h7-10,21H,5-6,11-14H2,1-4H3,(H,19,22)
InChIKeyLHEDQXYJIQBIKV-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.78
Rot. Bonds8

About 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea

3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea (PubChem CID 108882833) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
PubChem CID108882833
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H30N2O3/c1-5-20(12-13-21)17(22)19-11-6-14-23-16-9-7-15(8-10-16)18(2,3)4/h7-10,21H,5-6,11-14H2,1-4H3,(H,19,22)
InChIKeyLHEDQXYJIQBIKV-UHFFFAOYSA-N
XLogP2.78
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-hydroxyethyl)urea
CID 108882088
1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea
CID 108882809
3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
CID 108882781
3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110910290
1-[3-(4-tert-butylphenoxy)propyl]-3-ethylurea
CID 108882801
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
3-[2-(4-tert-butylphenoxy)ethyl]-1-(2-methoxyethyl)-1-methylurea
CID 60545386
3-[2-(4-chlorophenoxy)ethyl]-1,1-diethylurea
CID 112970926
4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid
CID 122023110
1,1-bis(2-methoxyethyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881396
3-[(4-ethoxyphenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 108884453
4-tert-butyl-N-[3-[ethyl(2-hydroxyethyl)amino]-3-oxopropyl]benzamide
CID 78796540

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea (CID 108882833) is 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea is CCN(CCO)C(=O)NCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The InChIKey is LHEDQXYJIQBIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-5-20(12-13-21)17(22)19-11-6-14-23-16-9-7-15(8-10-16)18(2,3)4/h7-10,21H,5-6,11-14H2,1-4H3,(H,19,22).
What are the key properties of 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea?
3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea has a molecular weight of 322.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 108882833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).