1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea

C17H28N2O3 — CID 108871094

IUPAC1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea
SMILESCCCCN(CCCC)C(=O)NC(C)Oc1ccc(O)cc1
InChIInChI=1S/C17H28N2O3/c1-4-6-12-19(13-7-5-2)17(21)18-14(3)22-16-10-8-15(20)9-11-16/h8-11,14,20H,4-7,12-13H2,1-3H3,(H,18,21)
InChIKeyMSRHOXIENDWXMG-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.73
Rot. Bonds9

About 1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea

1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea (PubChem CID 108871094) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea
PubChem CID108871094
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea
SMILESCCCCN(CCCC)C(=O)NC(C)Oc1ccc(O)cc1
InChIInChI=1S/C17H28N2O3/c1-4-6-12-19(13-7-5-2)17(21)18-14(3)22-16-10-8-15(20)9-11-16/h8-11,14,20H,4-7,12-13H2,1-3H3,(H,18,21)
InChIKeyMSRHOXIENDWXMG-UHFFFAOYSA-N
XLogP3.73
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea
CID 108879927
1-[1-(4-hydroxyphenoxy)ethyl]-3-methylurea
CID 108871109
1-[1-(4-hydroxyphenoxy)ethyl]-3-(2-methylpropyl)urea
CID 108870958
1-cyclohexyl-3-[1-(4-hydroxyphenoxy)ethyl]-1-methylurea
CID 108870951
N-(4-aminophenyl)-N-[1-(4-hydroxyphenoxy)ethylcarbamoyl]acetamide
CID 108870919
butyl 2-[1-(4-hydroxyphenoxy)ethylcarbamoylamino]benzoate
CID 108871020
1-[1-(4-hydroxyphenoxy)ethyl]-3-(2-hydroxypropyl)urea
CID 108871066
3-benzhydryl-1,1-dibutylurea
CID 108867480
1-butyl-1-(2-hydroxyethyl)-3-propan-2-ylurea
CID 60781183
1-(2-hydroxyethyl)-1-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880655
4-[(2R)-1-butoxypropan-2-yl]oxyphenol
CID 14418920
4-octan-3-yloxyphenol
CID 54268247

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea?
The IUPAC name of 1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea (CID 108871094) is 1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea.
What is the SMILES notation for 1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea?
The canonical SMILES for 1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea is CCCCN(CCCC)C(=O)NC(C)Oc1ccc(O)cc1.
What is the InChIKey of 1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea?
The InChIKey is MSRHOXIENDWXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-6-12-19(13-7-5-2)17(21)18-14(3)22-16-10-8-15(20)9-11-16/h8-11,14,20H,4-7,12-13H2,1-3H3,(H,18,21).
What are the key properties of 1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea?
1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea has a molecular weight of 308.42 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea is sourced from PubChem (CID 108871094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).