1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea

C13H16N2O2 — CID 110894493

IUPAC1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
SMILESC#Cc1cccc(NC(=O)NC(C)(C)CO)c1
InChIInChI=1S/C13H16N2O2/c1-4-10-6-5-7-11(8-10)14-12(17)15-13(2,3)9-16/h1,5-8,16H,9H2,2-3H3,(H2,14,15,17)
InChIKeyWJYMZCRSEXWPDB-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.56
Rot. Bonds3

About 1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea

1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea (PubChem CID 110894493) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
PubChem CID110894493
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
SMILESC#Cc1cccc(NC(=O)NC(C)(C)CO)c1
InChIInChI=1S/C13H16N2O2/c1-4-10-6-5-7-11(8-10)14-12(17)15-13(2,3)9-16/h1,5-8,16H,9H2,2-3H3,(H2,14,15,17)
InChIKeyWJYMZCRSEXWPDB-UHFFFAOYSA-N
XLogP1.56
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
1-(1-hydroxy-2-methylpropan-2-yl)-3-(3-prop-2-enoxyphenyl)urea
CID 111976896
2-amino-N-(3-ethynylphenyl)-2-methylpentanamide
CID 60847163
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
CID 60814393

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea (CID 110894493) is 1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea is C#Cc1cccc(NC(=O)NC(C)(C)CO)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The InChIKey is WJYMZCRSEXWPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-10-6-5-7-11(8-10)14-12(17)15-13(2,3)9-16/h1,5-8,16H,9H2,2-3H3,(H2,14,15,17).
What are the key properties of 1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea?
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea has a molecular weight of 232.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea is sourced from PubChem (CID 110894493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).