1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea

C13H16N2O2 — CID 107578948

IUPAC1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C13H16N2O2/c1-10-7-11(5-3-4-6-16)9-12(8-10)15-13(17)14-2/h7-9,16H,4,6H2,1-2H3,(H2,14,15,17)
InChIKeyYIHIORZPLDHAGM-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.48
Rot. Bonds2

About 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea

1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea (PubChem CID 107578948) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
PubChem CID107578948
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C13H16N2O2/c1-10-7-11(5-3-4-6-16)9-12(8-10)15-13(17)14-2/h7-9,16H,4,6H2,1-2H3,(H2,14,15,17)
InChIKeyYIHIORZPLDHAGM-UHFFFAOYSA-N
XLogP1.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.48
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-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 107578159
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 107578286
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide
CID 107578204
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 107578294
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide
CID 107578185
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 107578023
N-[3-methyl-5-(methylcarbamoylamino)phenyl]acetamide
CID 129095419
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea?
The IUPAC name of 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea (CID 107578948) is 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea.
What is the SMILES notation for 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea?
The canonical SMILES for 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea is CNC(=O)Nc1cc(C)cc(C#CCCO)c1.
What is the InChIKey of 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea?
The InChIKey is YIHIORZPLDHAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10-7-11(5-3-4-6-16)9-12(8-10)15-13(17)14-2/h7-9,16H,4,6H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea?
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea has a molecular weight of 232.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea is sourced from PubChem (CID 107578948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).