1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

C15H20N2O2 — CID 111473534

IUPAC1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESC#Cc1cccc(NC(=O)NCC(C)(C)CCO)c1
InChIInChI=1S/C15H20N2O2/c1-4-12-6-5-7-13(10-12)17-14(19)16-11-15(2,3)8-9-18/h1,5-7,10,18H,8-9,11H2,2-3H3,(H2,16,17,19)
InChIKeyJONGWSGTNYMEPW-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.20
Rot. Bonds5

About 1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111473534) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111473534
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESC#Cc1cccc(NC(=O)NCC(C)(C)CCO)c1
InChIInChI=1S/C15H20N2O2/c1-4-12-6-5-7-13(10-12)17-14(19)16-11-15(2,3)8-9-18/h1,5-7,10,18H,8-9,11H2,2-3H3,(H2,16,17,19)
InChIKeyJONGWSGTNYMEPW-UHFFFAOYSA-N
XLogP2.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.20
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

3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea
CID 111473538
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea
CID 111474661
N'-(3-chlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)oxamide
CID 111491126
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431275
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111473534) is 1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is C#Cc1cccc(NC(=O)NCC(C)(C)CCO)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is JONGWSGTNYMEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-12-6-5-7-13(10-12)17-14(19)16-11-15(2,3)8-9-18/h1,5-7,10,18H,8-9,11H2,2-3H3,(H2,16,17,19).
What are the key properties of 1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 260.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111473534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).