1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea

C15H20N2O3 — CID 111453545

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)NC(C)C(C)CO)cc1
InChIInChI=1S/C15H20N2O3/c1-4-9-20-14-7-5-13(6-8-14)17-15(19)16-12(3)11(2)10-18/h1,5-8,11-12,18H,9-10H2,2-3H3,(H2,16,17,19)
InChIKeyOJGODEPUDMATCD-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.84
Rot. Bonds6

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea (PubChem CID 111453545) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea
PubChem CID111453545
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)NC(C)C(C)CO)cc1
InChIInChI=1S/C15H20N2O3/c1-4-9-20-14-7-5-13(6-8-14)17-15(19)16-12(3)11(2)10-18/h1,5-8,11-12,18H,9-10H2,2-3H3,(H2,16,17,19)
InChIKeyOJGODEPUDMATCD-UHFFFAOYSA-N
XLogP1.84
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452793
1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea
CID 111109521
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111578684
(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
CID 174335661
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
1-(4-acetylphenyl)-3-(3-methylpentan-2-yl)urea
CID 61466395
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
CID 71860767
(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 55059835
1-(2-tert-butylpyrimidin-5-yl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 75373143
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methoxy-2-methylphenyl)urea
CID 111453406
2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol
CID 115656403
N-[3-[[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]carbamoylamino]-4-methoxyphenyl]acetamide
CID 95775570

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea (CID 111453545) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea is C#CCOc1ccc(NC(=O)NC(C)C(C)CO)cc1.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea?
The InChIKey is OJGODEPUDMATCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-9-20-14-7-5-13(6-8-14)17-15(19)16-12(3)11(2)10-18/h1,5-8,11-12,18H,9-10H2,2-3H3,(H2,16,17,19).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea has a molecular weight of 276.34 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea is sourced from PubChem (CID 111453545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).