1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea

C15H20N2O2 — CID 111431275

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

About 1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea

1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea (PubChem CID 111431275) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
PubChem CID111431275
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
SMILESC#Cc1cccc(NC(=O)NCC(O)CC(C)C)c1
InChIInChI=1S/C15H20N2O2/c1-4-12-6-5-7-13(9-12)17-15(19)16-10-14(18)8-11(2)3/h1,5-7,9,11,14,18H,8,10H2,2-3H3,(H2,16,17,19)
InChIKeyOPEYGNWMBHMBPR-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

1-(2-hydroxy-4-methylpentyl)-3-(3-methylphenyl)urea
CID 110909846
1-(3-ethylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431114
1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475762
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 75877588
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812290
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
1-(4-ethoxyphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111430929
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea (CID 111431275) is 1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea is C#Cc1cccc(NC(=O)NCC(O)CC(C)C)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea?
The InChIKey is OPEYGNWMBHMBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-12-6-5-7-13(9-12)17-15(19)16-10-14(18)8-11(2)3/h1,5-7,9,11,14,18H,8,10H2,2-3H3,(H2,16,17,19).
What are the key properties of 1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea?
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)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-(2-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 111431275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).